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CAS No. : | 90176-80-0 | MDL No. : | MFCD00061313 |
Formula : | C8H4F4O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NONOHEMDNFTKCZ-UHFFFAOYSA-N |
M.W : | 192.11 | Pubchem ID : | 522940 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.79 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.73 |
Log Po/w (XLOGP3) : | 2.37 |
Log Po/w (WLOGP) : | 4.23 |
Log Po/w (MLOGP) : | 2.94 |
Log Po/w (SILICOS-IT) : | 3.43 |
Consensus Log Po/w : | 2.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.73 |
Solubility : | 0.355 mg/ml ; 0.00185 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.37 |
Solubility : | 0.821 mg/ml ; 0.00428 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.51 |
Solubility : | 0.0588 mg/ml ; 0.000306 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.5 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | 1989 |
Hazard Statements: | H225-H315-H319-H335 | Packing Group: | Ⅲ |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; In DMF (N,N-dimethyl-formamide); 1,2-dichloro-ethane; at 20℃; for 16h; | To a solution of 4-isobutylamino-piperidine-1-carboxylic acid tert-butyl ester (10 g, 39mmol, 1.0 eq) in 1,2-dichloroethane (100 ml) was added 2- (trifluoromethyl)-4- fluorobenzaldehyde (22. 5G, 117mmol, 3.0 eq). To this was added a solution of sodium triacetoxyborohydride (24.8g, 117mmol, 3.0 eq) in dimethylformamide (20 ml). This mixture was left to stir under nitrogen, at room temperature, for 16 h. After this time the reaction mixture was quenched with water (50 ml) and subsequently stirred vigorously for several minutes. The reaction mixture was then separated with DCM, washing the organic layer with water (x3). The combined organics were dried over sodium sulfate and evaporated in vacuo to give an oil. Purification of this crude oil by chromatography on silica was then performed using an Isco system, eluting with 0-50% ethyl acetate: Hexane gradient conditions over 40 mins gave product which was taken directly onto the next step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; In DMF (N,N-dimethyl-formamide); 1,2-dichloro-ethane; at 20℃; for 16h; | To a solution of amine prepared in intial step (2. 0g, 8. 19MMOL, L. Oeq) in dichloroethane (20 ml) was added the 4-fluoro, 2- (trifluoromethyl) benzaldehyde (2.34g, 12.2mmol, 1. 5eq). To this was added sodium triacetoxyborohydride (2.58g, 12. 2MMOL, 1. 5eq.) in DMF (lml). This mixture was left to stir under nitrogen, at room temperature for 16h. The reaction was worked up by addition of water (10 ml). The mixture was stirred vigorously for several minutes. The chlorinated organic layer was then run through a hydrophobic frit to remove water. The resulting organic solution was diluted with methanol (10 ml) and loaded onto an SCX-2 (lOg) column. The column was washed with methanol (50 ml) then basic material eluted with 2N ammonia in methanol. The ammonia/methanol solution was concentrated in vacuo to give an oil. This was further purified using ISCO chromatography, eluting with 0-40% ethyl acetate: iso-hexane ramp over 40 min to give the desired compound (0. 173G), which was taken onto the next step. To a solution of this oil (L. Oeq) in dichloromethane (10 ML) was added trifluoroacetic acid (TFA) (15EQ). The solution was stirred at room temperature for 4h. Solvent and TFA were removed in vacuo. The resulting oil was taken up in methanol and loaded onto an SCX-2 (10 g) column. The column was washed with methanol (50 ml). Basic material was then eluted using 2N ammonia in methanol (50 ml). Removal of solvent from the ammonia/methanol mixture under vacuum, gave the desired compound as an oil. The oil was taken up in diethyl ether. To this solution was added a solution OF FUMARIC acid (LEQ) in hot methanol and then cooled. The resulting precipitate was collected by filtration to give the title compound as a white solid (0.43g) ; IHNMR (MEOD) 6= 8.10- 8.0 (1H, m), 7.45-7. 33 (2H, m), 6.69 (2H, s), 3.91 (2H, s), 3.59-3. 41 (4H, m), 3.30-3. 21 (1H, s), 3.10-2. 81 (3H, m), 2.75-2. 68 (2H, m), 2.15 (2H, brd), 1.87-1. 70 (2H, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.2% | In a 3-L double JACKETED-REACTOR with overhead stirring (anchor-type), secondary amine (104g) is dissolved in THF (ROLAND-L. OL; 0.05% w/v water). Powdered NaHB (OAc) 3 (104. 0g ; 1.2 equiv) and 2-trifluoromethyl-4-fluoro-benzaldehyde (66.7 mL; 1.1 equiv) are added. Mass temperature rises from rt= 22. 5C to 27. 3C within 40min and then slowly decreases to rt= 22. 5C.). After 8h, powdered NaHB (OAc) 3 (21. 5g ; 0.25 equiv) and 2-trifluoromethyl-4-fluoro- benzaldehyde (11.1 mL; 0.2 equiv) are added. Mixture is allowed to stir overnight at rt= 22. 5C. After 23H, 1H NMR ratio of starting material vs product is 1: 5.4. NaHB (OAc) 3 (21. 5g ; 0.25 equiv) and 2-trifluoromethyl-4-fluoro-benzaldehyde (11.1 mL; 0.2 equiv) are added. One hour later, ratio is 1: 5.8. Reaction is allowed to stir at RT=23C for another 24H. LH NMR ratio of starting material vs product after a total OF 48H is 1: 20. Reaction is left under minimum stirring for the weekend. The mixture is cooled down to 0C and water (400 mL) is added (ATM=12. 5C). Once ATm max is reached, Tj is set to 20C. Once TM=20C, MTBE (800mL) is added. Layers are separated and aqueous layer, whose pH=5-6, is extracted by MTBE (400mL). Organic layers are pooled and washed with NAOH 2N (2x400mL), NaCl 10% (2x 400 mL) and evaporated to dryness to yield tertiary amine containing 2-trifluoromethyl-4-fluororbenzylic alcohol (221.7g- 82.2% area). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; In tetrahydrofuran; at 20℃; | To a stirred solution of 1-butoxycarbonyl-N- (3-methoxypropyl) piperidin-4-amine (0. 50g, 1. 84MMOL) and <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (0.70g, 3. 67MMOL) in dry tetrahydrofuran (10 ml) at room temperature was added sodium triacetoxyborohydride (0.97g, 4. 60mmol). Aq. saturated sodium bicarbonate was added followed by dichloromethane (15 ml). After stirring for 5MIN, the organic phase was isolated using a phase separator and evaporated to give a crude oil. Purified on a 40g cartridge of silica using an ISCO combiflash by gradient elution with iso-hexane-ethyl acetate (10 to 40%) to give the required product L-BUTOXYCARBONYL-N-(3-METHOXYPROPYL)-N-[(4-FLUORO-2- (trifluoromethyl) ) phenyl] METHYL} PIPERIDIN-4-AMINE contaminated with 4-fluoro-2- trifluoromethylbenzylalcohol as a colourless oil. Taken on to next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1, 1-Dimethylethyl (3S)-3-AMINOPIPERIDINE-1-CARBOXYLATE (5G) and 4-fluoro-2- (trifluoromethyl) benzaldehyde (5. 15G, 26. 8MMOL) were allowed to stir in methanol for 16h at room temperature. Sodium borohydride (1.62g, 26. 8MMOL) was then added portionwise. The resulting solution was further stirred for 2 h at room temperature. The solvent was evaporated in vacuo, water was added, and the solution extracted with dichloromethane. The organic extracts were absorbed onto a methanol washed cationic ion exchange resin (Isolute TM SCX-2). The basic components were recovered from the column by elution with 7N ammonia in methanol. The resultant solution was concentrated in vacuo to yield the desired compound as an oil. This was further purified by column chromatography on silica gel, eluting with ethyl acetate/iso-hexane (0: 100 to 40: 60). The title compound was used in subsequent reactions without further purification. 1H NMR (300 MHz, CDC13) ON : 7.37-7. 28 (m, 2H), 7.24-7. 20 (m, 1H), 3. 80 (s, 2H), 3.52-3. 48 (m, 2H), 3.32 (m, 3H), 3.12 (M, 1H), 2.08-2. 0 (m, 1H), 1.75 (m, 1H), 1.45 (s, 9H). | ||
1, 1-Dimethylethyl (3S)-3-AMINOPIPERIDINE-L-CARBOXYLATE (5G) and 4-fluoro-2- (trifluoromethyl) benzaldehyde (5. 15G, 26. 8MMOL) were allowed to stir in methanol for 16h at room temperature. Sodium borohydride (1.62g, 26.8mmol) was then added portionwise. The resulting solution was further stirred for 2 h at room temperature. The solvent was evaporated in vacuo, water was added, and the solution extracted with dichloromethane. The organic extracts were absorbed onto a methanol washed cationic ion exchange resin (IsoluteTM SCX-2). The basic components were recovered from the column by elution with 7N ammonia in methanol. The resultant solution was concentrated in vacuo to yield the desired compound as an oil. This was further purified by column chromatography on silica gel, eluting with ethyl acetate/iso-hexane (0: 100 to 40: 60). The title compound was used in subsequent reactions without further purification. LH NMR (300 MHz, CDC13) ON : 7.37-7. 28 (m, 2H), 7.24-7. 20 (m, 1H), 3.80 (s, 2H), 3.52-3. 48 (M, 2H), 3.32 (m, 3H), 3.12 (M, 1H), 2.08-2. 0 (m, 1H), 1.75 (m, 1H), 1.45 (s, 9H). | ||
1, 1-Dimethylethyl (3S)-3-aminopiperidine-1-carboxylate (5g) and 4-fluoro-2- (trifluoromethyl) benzaldehyde (5.15g, 26. 8mmol) were allowed to stir in methanol for 16h at room temperature. Sodium borohydride (1.62g, 26. 8mmol) was then added portionwise. The resulting solution was further stirred for 2 h at room temperature. The solvent was evaporated in vacuo, water was added, and the solution extracted with dichloromethane. The organic extracts were absorbed onto a methanol washed cationic ion exchange resin (Isolute SCX-2). The basic components were recovered from the column by elution with 7N ammonia in methanol. The resultant solution was concentrated in vacuo to yield the desired compound as an oil. This was further purified by column chromatography on silica gel, eluting with ethyl acetate/iso-hexane (0: 100 to 40: 60). The title compound was used in subsequent reactions without further purification. 'H NMR (300 MHz, CDC13) 8H : 7.37-7. 28 (m, 2H), 7.24-7. 20 (m, 1H), 3.80 (s, 2H), 3.52-3. 48 (m, 2H), 3.32 (m, 3H), 3.12 (m, 1H), 2. 08-2. 0 (m, 1H), 1.75 (m, 1H), 1.45 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With pyridine;piperidine; for 3h;Heating / reflux; | A mixture of 4-FLUORO-2-TRIFLUOROMETHYL-BENZALDEHYDE (2 g, 10.2 mmol), malonic acid (1.2 g, 11.2 mmol), piperidine (0.087 g, 1 mmol) and pyridine (7 ml) was kept at reflux temperature until carbon dioxide formation ceased (3 h). After cooling to room temperature the reaction mixture was poured onto 40 g ice and 20 ml 6N HC1. The precipitate was isolated, washed with water and dried yielding 1.16 g (49 %) 3- (4-FLUORO-2-TRIFLUOROMETHYL-PHENYL)-ACRYLIC acid. MS: 233.0 (ESI-) lH-NMR (400MHZ, [D6] DMSO): 6.63 (d, lH), 7.59-7. 64 (m, LH), 7.70-7. 78 (m, 2H), 8.11-8. 14 (m, lH), 12.72 (br, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1,1-Dimethylethyl (3S)-3-AMINOPIPERIDINE-1-CARBOXYLATE (5G) and 4-fluoro-2- (trifluoromethyl) benzaldehyde (5. 15g, 26.8mmol) were allowed to stir in methanol for 16h at room temperature. Sodium borohydride (1.62g, 26. 8MMOL) was then added portionwise. The resulting solution was further stirred for 2h at room temperature. The solvent was evaporated IN VACUO, water was added, and the solution extracted with dichloromethane. The organic extracts were absorbed onto a methanol washed cationic ion exchange resin (Isolute SCX-2). The basic components were recovered from the column by elution with 7N ammonia in methanol. The resultant solution was concentrated in vacuo to yield the desired compound as an oil. This was further purified by column chromatography on silica gel, eluting with ethyl acetate/iso-hexane (0: 100 to 40: 60). The title compound was used in subsequent reactions without further purification. 'H NMR (300 MHz, CDCl3) ON : 7.37-7. 28 (m, 2H), 7.24-7. 20 (m, 1H), 3.80 (s, 2H), 3.52- 3.48 (m, 2H), 3. 32 (m, 3H), 3.12 (m, 1H), 2.08-2. 0 (m, 1H), 1.75 (m, 1H), 1.45 (s, 9H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With sodium hydride; In N,N-dimethyl-formamide; at 0 - 70℃; for 72h; | Step 2: 4-[(6-hydroxy-3-methyl-2-phenyl-1-naphthaIenyl)oxy]-2-(trifluoromethyl)benzaldehyde(20); Compound 7 (215 mg, 0.81 mmol, 1 equiv) was dissolved in DMF (5 ml_) and cooled to 0 Cunder ISI2. Sodium hydride, 60% dispersion (36 mg, 0.89 mmol, 1.1 equiv), followed by <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (312 mg, 1.63 mmol, 2 equiv) were added and theentire reaction mixture was heated to 70 C for 3 days. The mixture was then partitionedbetween EtOAc (50 mL) and H2O (50 ml). The organic layer was washed with saturatedaqueous NaCI (100 mL), dried over Na2SO4, filtered and concentrated to dryness. Theresidue was purified by silica gel flash column chomatography (10% EtOAc in hexanes) toprovide 20 (308 mg, 87%) as a clear oil. 1HNMR (400 MHz, DMSO-de): 5 10.01 (s, 1H), 7.89(d, J = 8.8 Hz, 1H), 7.78 (s, 1H), 7.60 (d, J = 9.1 Hz, 1H), 7.39 (d, J = 2.4 Hz, 1H), 7.32-7.10 (m, 7H), 6.95 (dd, J = 8.6, 2.4 Hz, 1H), 3.88 (s, 3H), 2.20 (s, 3H). MS m/z 473.3 (M +H)+- |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With caesium carbonate; In N,N-dimethyl-formamide; at 110℃; for 16h; | Step 2: 4-[(6-Hydroxy-3-methyl-2(3-fluorophenyl)-1 -naphthalenyl)oxy]-2-(trifluoromethyl)benzaldehyde (285); Compound (283) (1.77 g, 5.43 mmol) was dissolved in HCI (4 N in 1,4-dioxane) (15 mL) andthe solution was stirred at RT under N2 for 30 min. The reaction mixture was concentrated togive crude 2-(3-fluorophenyl)-3-methyl-6-(methyloxy)-1-naphthalenol (284) as a gold-yellowoil. 1H NMR (400 MHz, DMSO-d6): S 2.07 (s, 3H), 3.84 (s, 3H), 6.99 - 7.44 (m, 6H), 8.04 (d,J = 9.3 Hz, 1 H), 8.75 (s, 1 H). Compound 284 (~ 1.50 g, 5.32 mmol) was immediately treatedwith <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (1.53 g, 7.96 mmol) and Cs2CO3 (2.59 g, 7.98mmol) in DMF (5 mL). The mixture was heated at 110 C for 16 h, cooled to RT and dilutedwith 100 mL each H2O and EtOAc. The organic layer was washed with 100 mL each water and brine, dried (Na2SO4) and concentrated to 2.92 g of an amber oil. The oil was purifiedby column chromatography with 10% EtOAc/hexanes to yield 1.57 g (65%) of the titlecompound 285 as a white foam. 1H NMR (400 MHz, DMSO-de): 5 2.20 (s, 3H), 3.88 (s, 3H),6.96 (dd, J? = 2.3 Hz, J2 = 8.6 Hz, 1H), 7.01-7.14 (m, 4H), 7.17 (d, J = 2.5 Hz, 1H), 7.23-7.38 (m, 1H), 7.39 (d, J = 2.5 Hz, 1H), 7.93 (d, J = 9.1 Hz, 1H), 7.79 (s, 1H), 7.90 (d, J = 8.7Hz, 1H), 10.02(8,1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | EXAMPLE 29 Compound 29-A: 4-Fluoro-2-trifluoromethyl-benzaldehyde O-methyloxime Reaction of <strong>[90176-80-0]4-fluoro-2-trifluoromethyl-benzaldehyde</strong> with methoxylamine hydrochloride as described in the preparation of compound 3-A gave the title oxime ether as a clear oil (93% yield). 1H-NMR indicated a 92:8 mixture of E- and Z-isomers. 1H-NMR 400 MHz (CDCl3) delta (ppm): (E-isomer) 4.00 (3H, s, OCH3), 7.25 (1H, m, aromatic), 7.37 (1H, m, aromatic), 8.08 (1H, m, aromatic), 8.36 (1H, broad s, CH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 63 2-Trifluoromethyl-4-fluoromandelic acid The <strong>[90176-80-0]2-trifluoromethyl-4-fluorobenzaldehyde</strong> (48.4 g, 252 mmol) was converted to product in a manner substantially analogous to Preparation 59 to yield 50.1 g. (84%). EA, MS(FD). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | Example 33 Production of alpha-(4-fluoro-2-trifluoromethylphenyl)-N-t-butylnitrone The title compound (310.8 mg; 79%) was prepared by the same method as that described in Example 1, using <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (286.2 mg, 1.49 mmol). 1H-NMR(CDCl3) 9.57 (dd, 1H, J=8.9, 5.8 Hz), 7.88 (s, 1H), 7.42 (dd, 1H, J=8.9, 3.0 Hz), 7.35-7.26 (m, 1H), 1.61 (s,91) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | a) (RS)-Amino-(4-fluoro-2-trifluoromethyl-phenyl)-acetonitrileTo a stirred solution of <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (5.0 g) in methanol (20 ml) were added sequentially ammonia solution (28.9 ml, 7 M solution in methanol) and tetraisopropyl orthotitanate (9.0 ml) and the resulting mixture was stirred at r.t. for 1 h. Trimethylsilylcyanide (3.3 ml) was then added dropwise and stirring continued at r.t. overnight. The reaction mixture was poured onto ice-water (400 ml) and the mixture was then extracted twice with ethyl acetate. The combined organic phases were washed with brine and then dried over sodium sulphate and concentrated in vacuo to afford (RS)- amino- (4-fiuoro-2-trifiuoromethyl-phenyl)-acetonitrile (4.48 g, 81%) as an orange viscous oil. MS (ISP): 219.1 ( [M+H]+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydroxylamine; In ethanol; water; at 20℃; for 2h; | The aldehyde (20 mmol) was dissolved in ethanol (15 mL) and hydroxyl amine (50% aq. solution, 3 mL) was added. The mixture was allowed to stir at ambient temperature for 2 hours. The solvent was removed, and no further purification steps were taken.[00154] The oxime (7.65 mmol) was dissolved in dichloromethane (8 mL), and the solution was cooled to 0C. Propargyl chloride (0.548 mL, 7.65 mmol) was added followed by the dropwise addition of NaOCl (6.5% aq. solution, 13 mL). The reaction was stirred at 0C for 15 minutes and then heated to 50C for 3 hours. After cooling, the reaction was partitioned between dichloromethane and water, and the aqueous layer was extracted with dichloromethane (3 x 20 mL). The organic layers were combined, washed with brine (40 mL), dried with anhydrous magnesium sulfate, and filtered. The solvent was removed to give the desired product, and no further purification steps were taken. | |
With hydroxylamine; In ethanol; water; at 20℃; for 2h; | The aldehyde (20 mmol) was dissolved in ethanol (15 mL) and hydroxyl amine (50% aq. solution, 3 mL) was added. The mixture was allowed to stir at ambient temperature for 2 hours. The solvent was removed, and no further purification steps were taken. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of /V-methylpyrazole (1.0 g, 12.18 mmol) in anhydrous tetrahydrofuran (35 ml_) chilled to -780C, was added via syringe 1.6 M solution of n-butyllithium (9.1 ml_). The reaction was stirred at -780C for 5 minutes before <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (2.34 g, 12.2 mmol) was added. The ice bath was then removed, and the reaction was stirred for 18 h at room temperature. 1 M ammonium chloride (12 ml_) was added and the reaction was diluted with ethyl acetate (50 ml_). The layers were separated and the organic layer was washed with water (20 ml_) and saturated sodium chloride (20 ml_) before drying over anhydrous sodium sulfate. Filtration and evaporation of the solvent under reduced pressure afforded a crude yellow oil. Purification by normal phase chromatography provided the title compound as a yellow solid (1.39 g).LC/MS 5-100% acetonitrile/tfa-water/tfa (4 min gradient) 3.11 min [(M+H)+ = 275]. 1H NMR (400 MHz, DMSO-dbeta) delta ppm 7.92 (1 H, dd, J=8.6, 5.6 Hz), 7.57 <n="129"/>- 7.72 (2 H, m), 7.22 (1 H, d, J=1.9 Hz), 6.42 (1 H, d, J=5.6 Hz), 6.03 (1 H, d, J=5.4 Hz), 5.49 (1 H, d, J=1.9 Hz), 3.84 (3 H, s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With potassium carbonate; In acetonitrile; at 80℃;Inert atmosphere; | A 250-mL round-bottom flask was charged acetonitrile (100 mL), morpholine (4.50 g, 51.7 mmol, 1.00 equiv), <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (10.0 mg, 51.7 mmol, 1.00 equiv) and potassium carbonate (14.0 g, 101 mmol, 2.00 equiv) under nitrogen. The resulting solution was stirred overnight at 80 C and quenched by water (150 mL). The mixture was extracted with DCM (3 x 50 mL) and the organic layers were combined, washed with water (3 x 50 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was chromatographed on a silica gel column to provide 10.0 g (75% yield) of 4- morpholino-2-(trifluoromethyl)benzaldehyde as a yellow solid. LCMS (ESI, m/z): 260 [M+H]+. |
75% | With potassium carbonate; In acetonitrile; at 80℃;Inert atmosphere; | A flask was charged ACN (100 mL), morpholine (4.50 g, 51.7 mmol, 1.00 equiv), 4- fluoro-2-(trifluoromethyl)benzaldehyde (10.0 g, 51.7 mmol, 1.00 equiv) and potassium carbonate (14.0 g, 101 mmol, 2.00 equiv) under nitrogen. The resulting solution was stirred overnight at 80 C and quenched with water (150 mL). The mixture was extracted with DCM (3 x 50 mL) and the organic layers were combined, washed with water (3 x 50 mL), dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was chromatographed on a silica gel column to provide 10.0 g (75% yield) of 4-morpholino-2-(trifluoromethyl)benzaldehyde as a yellow solid. LCMS (ESI, m/z): 260 [M+H]+. |
74% | With potassium carbonate; In dimethyl sulfoxide; at 100℃; | A 100 mL round-bottom flask was charged with 4-fluoro-2- (trifluoromethyl)benzaldehyde (1.00 g, 5.21 mmol, 1.00 equiv), morpholine (0.500 g, 5.74 mmol, 1.10 equiv), potassium carbonate (1.40 g, 10.1 mmol, 2.00 equiv), DMSO (15 mL). The resulting solution was stirred overnight at 100 C, diluted with H20 (10 mL), extracted with ethyl acetate (3 x 10 mL). The organic layers were combined and washed with brine (1 x 50 mL), dried over anhydrous sodium sulfate and concentrated under reduced pressure. The residue was chromatographed on a silica gel column with ethyl acetate/petroleum ether (25/75)to provide 1.00 g (74% yield) of 4-(morpholin-4-yl)-2-(trifluoromethyl)benzaldehyde as a yellow solid. LCMS (ESI, m/z): 260 [M+H]+. |
74% | With potassium carbonate; In dimethyl sulfoxide; at 100℃; | Step 1: Preparation of 4-(morpholin-4-yl)-2-(trifluoromethyl)benzaldehyde [00220] A 100-mL round-bottom flask was charged with 4-fluoro-2- (trifluoromethyl)benzaldehyde (1.00 g, 5.21 mmol, 1.00 equiv), morpholine (0.500 g, 5.74 mmol, 1.10 equiv), potassium carbonate (1.40 g, 10.1 mmol, 2.00 equiv), and DMSO (15 mL). The resulting solution was stirred overnight at 100 C, diluted with H20 (10 mL), and extracted with ethyl acetate (3 x 10 mL). The organic layers were combined and washed with brine (1 x 50 mL), dried over anhydrous sodium sulfate, and concentrated under reduced pressure. The residue was chromatographed on a silica gel column with ethyl acetate/petroleum ether (25/75) to provide 1.00 g (74% yield) of 4-(morpholin-4-yl)-2-(trifluoromethyl)benzaldehyde as a yellow solid. LCMS (ESI, m/z): 260 [M+H]+. |
50% | With potassium carbonate; In dimethyl sulfoxide; at 100℃; for 4h; | Example 24. Synthesis of 2-(4-morpholino-2-(trifluoromethyl)phenyl)-N-(thiazol-2- yl)-[l,2,4]triazolo[l,5-a]pyridine-8-carboxamide (Compound 219): Step 1) Preparation of4-morpholino-2-(trifluoromethyl)benzaldehyde (99): 4-Fluoro-2-(trifluoromethyl)benzaldehyde (98; 3.85 g, 20.1mmmol), morpholine (1.9 g, 22.1 mmol) and K2CO3 (5.5 g, 40.2 mmol) was taken up in 50 mL of DMSO. The reaction mixture was stirred at 100 0C for 4 h. Upon cooling to room temperature, the reaction mixture was diluted with water (200 mL). The resulting solids were collected by filtration and dried under reduced pressure to afford 4-morpholino-2- (trifluoromethyl)benzaldehyde 99 (1.2 g, 50%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14% | Benzotriazole (326 mg, 2.75 mmol) and 4- (CYCLOPROPYHNETHYL-AMINO)-PIPERIDINE-L- carboxylic acid TERT-BUTYL ester (700 mg, 2.75 mmol) were dissolved in dry benzene (30 mL). 4-fluoro-2-trifluoromethyl benzaldehyde (0.38 mL, 2.75 mmol) was then added and the reaction was heated under reflux for overnight with a Dean-Stark trap. The reaction mixture was concentrated and the crude was dissolved in dry THF (20 mL). The reaction was cooled to 0C and methylmagnesium bromide (3.0 M solution in ET20, 1.1 mL, 3.02 mmol) was added dropwise. The reaction was stirred at ambient temperature for 1 hour. The reaction was quenched with saturated ammonium chloride and extracted with ethyl acetate (2X). The combined organic extracts were washed with aqueous saturated sodium chloride, dried (NA2S04), filtered and concentrated. The crude product was purified by flash chromatography on silica gel eluting with 25% EtOAc/hexane to yield (174mg, 14%) of {CYCLOPROPYIMETHYL- [L- (4-FLUORO-2-TRIFLUOROMETHYL-PHENYL)- ethyl]-amino}-piperidine-l-carboxylic acid TERT-BUTYL ester: mass spectrum (ion spray): M/Z == 445.1 (M+1) ;'H NMR (400 MHz, CD30D) : 8 = 8.13-8. 05 (1H, m), 7.43-7. 36 (2H, m), 4.43-4. 34 (1H, m), 4.17-4. 03 (2H, m), 2.76-2. 46 (4H, m), 2.27 (1H, dd, J=14. 9,7. 0 Hz), 1.81-1. 71 (1H, m), 1.68-1. 34 (16H, m), 0.88-0. 77 (1H, m), 0.51-0. 44 (2H, M), 0. 13-- 0.04 (2H, M). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | In nitrobenzene; at 220℃; for 18h; | A mixture containing ethyl 4,5-diaminonicotinate (79; 0.9g, 5mmol) and 4-fluoro- 2-(trifluoromethyl)benzaldehyde (82; 1.Og, 5.2mmol) in nitrobenzene (50 mL) was stirred at 220 0C for 18 h. Upon cooling to room temperature, the reaction mixture was diluted with ether. The resulting solids were collected by filtration, washed with ether, and dried to provide 2-(4-fluoro-2-trifluoromethyl-phenyl)-3H-imidazo[4,5-c]pyridine-7-carboxylic acid ethyl ester 83 (600 mg, 39%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl acetamide; for 4h;Inert atmosphere; | General procedure: A solution containing the corresponding 4-fluoro aryl aldehyde (20.0mmol) and 4-hydroxy aryl aldehyde (20.0mmol) in DMAC (20 mL) was added to K2CO3(24.0mmol) and stirred at 100 C for 4 h under N2. The progress of the reaction was monitored by TLC (eluent: petroleum ether /ethyl acetate 5:1). Following the disappearance of the starting material, the mixture was washed with 1mol/LHCl(30 mL), 5% solution of NaHCO3(30 mL), and brine. The organic layer was dried over anhydrous sodium sulfate and concentrated to yield the crude material used for the subsequent reaction. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate; In ISOPROPYLAMIDE; at 20℃; for 17h; | To a solution of 6-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-4-methyl-4H-benzo[1,4]oxazin-3-one (100 mg, 0.24 mmol, Example 56, step 4) in N'N-dimethylacetamide (1.5 ml) were added <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (69 mg, 0.36 mmol) and cesium carbonate (234 mg, 0.72 mmol). The mixture was stirred for 17 h at room temperature. Ice water was added and the mixture was extracted with AcOEt. The organic phase was washed with water, dried (MgSO4) and concentrated. The product was purified by column chromatography (silica gel, heptane/AcOEt 3:1) to give the title compound (91 mg) as white foam. MS (m/e, ISP neg. ion)=586.2 [M-H+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
caesium carbonate; | Step 1: 4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-propyl]-phenoxy}-2-trifluoromethyl-benzaldehyde In analogy to Example 214, step 1, 5-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1-methyl-1H-pyridin-2-one(Example 151, step 7) was reacted with <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> in the presence of cesium carbonate to give the title compound as a colorless oil. MS (m/e, ISP neg. ion)=532.0 [M-H+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate; In N,N-dimethyl acetamide; water; | Step 1: 4-{3-Chloro-4-[2-(1,5-dimethyl-6-oxo-1,6-dihydro-pyridin-3-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-2-trifluoromethyl-benzaldehyde To a stirred solution of 5-[2-(2-chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1,3-dimethyl-1H-pyridin-2-one (Example 203, step 5, 80 mg) in N,N-dimethylacetamide (1.5 ml) were added <strong>[90176-80-0]4-fluoro-2-(trifluormethyl)benzaldehyde</strong> (63 mg) and cesium carbonate (208 mg). The mixture was stirred at room temperature for 3 h. Water was added and the mixture was extracted with ethyl acetate. The organic phase was dried (MgSO4), filtered and concentrated. The product was purified by chromatography (SiO2, cyclohexane/EtOAc 1:0=>0:1) to give the title compound (111 mg) as an off-white solid. MS (m/e)=548.2 [M+H+]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | (61A) Ethyl (2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]acrylate Ethyl diethylphosphonoacetate (8.75 g, 39.0 mmol) was dissolved in tetrahydrofuran (100 mL), and sodium hydride (60%, 1.98 g, 52.0 mmol) was added thereto at 0 C., and then, the resulting mixture was stirred under a nitrogen atmosphere for 30 minutes. 4-Fluoro-2-(trifluoromethyl)benzaldehyde (5.00 g, 26.0 mmol) was added thereto at 0 C., and the resulting mixture was stirred under a nitrogen atmosphere for 1 hour. 1 N Hydrochloric acid was added thereto, and the organic matter was extracted with ethyl acetate. The organic layer was washed with a saturated sodium chloride solution, then dried over anhydrous magnesium sulfate and filtered. Then, the solvent was distilled off under reduced pressure, whereby a crude product was obtained. This crude product was purified by silica gel column chromatography (hexane:ethyl acetate=100:0 to 70:30 (v/v)), whereby the objective title compound was obtained as a colorless oily substance (3.72 g, yield: 54%). 1H NMR (CDCl3, 400 MHz): 1.35 (3H, d, J=7.0 Hz), 4.28 (2H, q, J=7.0 Hz), 6.36 (1H, d, J=15.6 Hz), 7.25-7.30 (1H, m), 7.42 (1H, dd, J=2.7, 9.0 Hz), 7.70 (1H, dd, J=5.0, 9.0 Hz), 7.98 (1H, dd, J=2.0, 15.6 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium carbonate; In ethanol; N,N-dimethyl-formamide; at 110℃;sealed tube; | A suspension of <strong>[90176-80-0]4-fluoro-2-trifluoromethylbenzaldehyde</strong> (500 mg, 2.60 mmol), dimethylamine (5.5 mol/L in ethanol, 0.95 mL, 5.2 mmol), potassium carbonate (360 mg, 2.6 mmol) in 5.2 mL of N,N-dimethylformamide was stirred at 110 C. overnight in a sealed tube. After the reaction mixture was diluted with water, the solution was extracted with ether. The extract was washed with brine, and dried over MgSO4. After filtration, the filtrate was concentrated in vacuo, and the residue was purified by silica gel column chromatography (hexane/ethyl acetate=85/15 to 75/25) to obtain the title compound as a pale yellow powder (393 mg, 70%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; | A. 4-Methylsulfanyl-2-trifluoromethyl-benzaldehyde To a DMF solution (5 mL) containing 935.3 mg (4.87 mmol) of <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> was added sodium thiomethoxide (414.2 mg, 5.84 mmol). The mixture was stirred at 90 C. for 2 h, partitioned between EtOAc and water. The EtOAc extracts were washed with brine, dried over Na2SO4 and evaporated to afford desired product. 1H NMR (400 MHz, CDCl3): delta 10.30 (s, 1H), 8.05 (d, 1H), 7.54 (s, 1H), 7.46 (d, 1H), 2.58 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In N,N-dimethyl-formamide; at 90℃; for 2h; | To a DMF solution (5 mL) containing 935.3 mg (4.87 mmol) of <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> was added sodium thiomethoxide (414.2 mg, 5.84 mmol). The mixture was stirred at 90 C. for 2 h, partitioned between EtOAc and water. The EtOAc extracts were washed with brine, dried over Na2SO4 and evaporated to afford desired product.1H NMR (400 MHz, CDCl3): delta 10.30 (s, 1H), 8.05 (d, 1H), 7.54 (s, 1H), 7.46 (d, 1H), 2.58 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.6% | Example 81Preparation of Derivative 81 According to the Present InventionDerivative 81 having the following formula was prepared as follows. Sodium hydride (343.2 mg, 8.58 mmol, 60% dispersed oil) was slowly added to cyclohexaneethanol (1 g, 7.8 mmol) dissolved in 30 ml of dried dimethylformamide under nitrogen at room temperature while stirring. The mixture was further stirred at room temperature for 30 minutes. Then, <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (1.2 g, 7.8 mmol) dissolved in dried dimethylformamide was added thereto over 10 minutes and stirred at room temperature for 18 hours until the initial product disappeared. Subsequently, ice water was added thereto, and the resulting mixture was extracted with ethyl acetate and water. The organic layer was washed with water several times, dried with anhydrous magnesium sulfate, filtered and solvent-evaporated. The residual oil was chromatographed on the silica gel column (hexane:ethyl acetate-20:1) to afford the intermediate, 4-(2-cyclohexylethoxy)-2-(trifluoromethyl)benzaldehyde (1.77 g, yield: 75.6%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a flame dried 100mL flask were added 1,3-disustituted benzene (3.0mmol), TMEDA (1.1equiv, 3.3mmol), DIPA (5%equiv, 0.16mmol), and THF (10.0mL). The solution was cooled to -78C for 10min and then n-BuLi (1.1equiv, 3.3mmol) was added dropwise. The mixture was kept at this temperature for 1h; DMF (1.5equiv, 4.5mmol) was added and the mixture was further stirred for another half an hour at -78C. The mixture was allowed to warm up to room temperature and quenched by the addition of saturated NH4Cl-H2O solution (5mL); extracted three times with ethyl acetate (10mL×3). The combined organic layers were dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The regioselectivity of the crude product was ascertained by 19F NMR (for fluorinated products) or by GC/MS (for nonfluorinated ones) and then subjected to flash chromatography to obtain the desired products which were characterized by 1H NMR, 19F NMR, and 13C NMR spectral data and GC-MS analyses. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | With toluene-4-sulfonic acid; In toluene; at 140℃; for 4h;Dean-Stark; | To a solution of commercially available <strong>[90176-80-0]4-fluoro-2-(trifluoromethyl)benzaldehyde</strong> (15 g, 78 mmol) in toluene (90 mL) was added ethylene glycol (21.77 mL, 390 mmol) and TsOH (0.743 g, 3.90 mmol). The mixture was then heated (under a Dean-Stark trap attached to a reflux condenser) in an oil bath at 140 C for 4 h, about 1.4-1.5 mL of water was collected, which was close to the expected volume. TLC (20% EtOAc-hexane) showed a major, new more polar spot. The mixture is diluted with EtOAc (100 mL) and washed with water (50 mL). The organic phase is washed with water (1 x 50 mL) and brine (50 mL), dried over Na2SO4, filtered and concentrated. The residue was purified by silica gel column chromatography (330 g ISCO column) eluting with 0-10% EtOAc-hexane gradient. The cleanest fractions with product afforded 9.83 g (51% yield): MS (ESI): m/z 237 (M+H). |
Tags: 90176-80-0 synthesis path| 90176-80-0 SDS| 90176-80-0 COA| 90176-80-0 purity| 90176-80-0 application| 90176-80-0 NMR| 90176-80-0 COA| 90176-80-0 structure
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H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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