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CAS No. : | 53518-15-3 | MDL No. : | |
Formula : | C10H6F3NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JBNOVHJXQSHGRL-UHFFFAOYSA-N |
M.W : | 229.16 | Pubchem ID : | 100641 |
Synonyms : |
Coumarin 151;AFC
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 51.89 |
TPSA : | 56.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 1.56 |
Log Po/w (XLOGP3) : | 2.09 |
Log Po/w (WLOGP) : | 3.55 |
Log Po/w (MLOGP) : | 2.04 |
Log Po/w (SILICOS-IT) : | 2.69 |
Consensus Log Po/w : | 2.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.97 |
Solubility : | 0.243 mg/ml ; 0.00106 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.288 mg/ml ; 0.00126 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.15 |
Solubility : | 0.0164 mg/ml ; 0.0000714 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.69 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
91% | With pyridine; In dichloromethane; at 20℃; for 4h; | 7-Amino-4-trifluoromethylcoumarin 3.71 g (16.2 mmol) was dissolved in dichloromethane (20 mL). After slow addition of the distilled pyridine (20 mL) and p-toluenesulfonyl chloride (6.80 g, 35.7 mmol), the mixture was then stirred for 4 h at room temperature. Then ethyl acetate 150 mL was added, followed by wash of citric acid solution for three times and brine once. The resulting solution was dried with sodium sulfate and evaporated, washed with a small portion of cooled dichloromethane and dried in vacuo to give the compound 2 as white solid. Yield: 5.64 g (91%). Mp 193-194 C. 1H NMR (CDCl3, 400 MHz): delta 7.81 (d, J=8.0 Hz, 2H), 7.57 (d, J=8.8 Hz, 1H), 7.30 (d, J=8.0 Hz, 2H), 7.21 (d, J=2.4 Hz, 1H), 7.08 (dd, J1=2.0 Hz, J2=2.0 Hz, 1H), 6.67 (s, 1H), 2.40 (s, 3H). EI-MS: m/z, calcd 383.34, found 383.02. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; dmap; In pyridine; | Example 92 N-(4-Trifloromethylcoumarin-7-yl)-4-chlorobenzenesulfonamide To a solution of 7-amino-4-trifluoromethylcoumarin (200 mg, 0.87 mmol) and 4-dimethylaminopyridine (1 mg) in pyridine (3 ml) was added 4-chlorobenzenesulfonyl chloride (203 mg, 0.96 mmol), followed by stirring at 70 degrees for 50 minutes. To the reaction mixture was added 2 N hydrochloric acid, followed by extracting with ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulfate and evaporated. The resulting residue was crystallized from ethyl acetate-diisopropyl ether, to give 253 mg of the title compound as a pale yellow solid. 1H-NMR (DMSO-d6) delta (ppm): 6.87 (1H, s), 7.12 (1H, d, J=2.4 Hz), 7.17 (1H, dd, J=2.6, 8.4 Hz), 7.60 (1H, d, J=8.4 Hz), 7.67 (2H, d, J=6.8 Hz), 7.87 (2H, d, J=6.8 Hz), 11.29 (1H, s). | |
With pyridine; hydrogenchloride; dmap; | Synthetic Example 92b N-(4-Trifluoromethylcumarin-7-yl)-4-chlorobenzenesulfonamide 203 mg (0.96 mmol) of 4-chlorobenzenesulfonyl chloride was added to a pyridine solution (3 ml) containing 200 mg (0.87 mmol) of 7-amino-4-trifluoromethylcumarin and 1 mg of 4-dimethylaminopyridine, followed by stirring at 70C for 50 minutes. An aqueous 2 N hydrochloric acid was added thereto, followed by extracting with ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulfate and evaporated. The resulting residue was crystallized from ethyl acetate-diisopropyl ether, to give 253 mg of the title compound as a pale yellow solid. 1H-NMR(DMSO-d6) delta (ppm): 6.87(1H,s), 7.12(1H, d, J= 2.4 Hz), 7.17(1H, dd, J=2.6, 8.4 Hz), 7.60(1H, d, J=8.4 Hz), 7.67(2H, d, J=6.8 Hz), 7.87(2H, d, J= 6.8 Hz), 11.29(1H, s). | |
With pyridine; hydrogenchloride; dmap; | SYNTHETIC EXAMPLE 92b N-(4-Trifluoromethylcumarin-7-yl)-4-chlorobenzenesulfonamide 203 mg (0.96 mmol) of 4-chlorobenzenesulfonyl chloride was added to a pyridine solution (3 ml) containing 200 mg (0.87 mmol) of 7-amino-4-trifluoromethylcumarin and 1 mg of 4-dimethylaminopyridine, followed by stirring at 70 C. for 50 minutes. An aqueous 2 N hydrochloric acid was added thereto, followed by extracting with ethyl acetate. The organic layer was washed with water and brine, dried over magnesium sulfate and evaporated. The resulting residue was crystallized from ethyl acetate-diisopropyl ether, to give 253 mg of the title compound as a pale yellow solid. 1H-NMR(DMSO-d6) delta (ppm): 6.87(1H, s), 7.12(1H, d, J=2.4 Hz), 7.17(1H, dd, J=2.6, 8.4 Hz), 7.60(1H, d, J=8.4 Hz), 7.67(2H, d, J=6.8 Hz), 7.87(2H, d, J=6.8 Hz), 11.29(1H, s). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
coumarin and derivatives: coumarin 7-amino-4-methylcoumarin (AMC, Coumarin 120) 7-amino-4-trifluoromethylcoumarin (Coumarin 151) 4'-6-diaminidino-2-phenylindole (DAPI) 5',5"-dibromopyrogallol-sulfonephthalein (Bromopyrogallol Red) 7-diethylamino-3-(4'-isothiocyanatophenyl)-4-methylcoumarin diethylenetriamine pentaacetate 4-(4'-diisothiocyanatodihydro-stilbene-2,2'-disulfonic acid 4,4'-diisothiocyanatostilbene-2,2'-disulfonic acid ... | ||
Examples of compounds R2 - NH2 are: ... 4-methoxy-beta-naphtylamine, 4-(N-ethyl-N--hydroxyethyl)aminoaniline, 5-amino-isophtalic acid-dimethyl ester, 5-amino-8-nitroquinoline, 7-amino-4-trifluoromethyl coumarine, 7-amino-4-methyl coumarine, 4-aminodiphenylamine. | ||
coumarin and derivatives: coumarin 7-amino-4-methylcoumarin (AMC, Coumarin 120) 7-amino-4-trifluoromethylcoumarin (Coumarin 151) 4'-6-diaminidino-2-phenylindole (DAPI) 5',5"-dibromopyrogallol-sulfonephthalein (Bromopyrogallol Red) 7-diethylamino-3-(4'-isothiocyanatophenyl)-4-methylcoumarin diethylenetriamine pentaacetate 4-(4'-diisothiocyanatodihydro-stilbene-2,2'-disulfonic acid 4,4'-diisothiocyanatostilbene-2,2'-disulfonic acid 5-[dimethylamino]naphthalene-1-sulfonyl chloride (DNS, dansyl chloride) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium cyanoborohydride; In dichloromethane; | EXAMPLE 4 7-Amino-4-(trifluoromethyl)-coumarin Glimepiride To a solution of glimepiride in methylene chloride was added 7-amino-4-(trifluoromethyl)-coumarin (1.2 equivalents) and sodium cyanoborohydride (7.2 equivalents) at ambient temperature. The reaction mixture was stirred for 12 hours, concentrated, yielding after chromatography on silica gel 3-ethyl-2,5-dihydro-4-methyl-N-[2{4-[[[(trans-4-methylcyclohexyl)-amino]carbonyl]amino]sulfonyl]phenyl]-ethyl]-2-[7-amino-4-(trifluoromethyl)-coumarin]-1H-pyrrole-1-carboxamide. C34H42F3N5O6S Mol. Wt.: 705.79 Calcd. C, 57.86; H, 6.00; F, 8.08; N, 9.92; S, 4.54 Found C, 57.61; H, 6.05; F, 8.18; N, 9.71; S, 4.23 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine hydrate; | EXAMPLE 61 Preparation of 7-[N'-(3,5-diaminopyrazol-4-ylidene)hydrazino]-4-trifluoromethylchroman-2-one In a manner similar to that described in Example 2, 7-[N'-(3,5-diaminopyrazol-4-ylidene)hydrazino]-4-trifluoromethylchroman-2-one was prepared from 7-amino-4-trifluoromethylchromen-2-one (0.25 g), malononitrile (0.15 g) and hydrazine hydrate (0.3 mL). The title compound (0.101 g) was isolated after purification by column chromatography. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In sulfuric acid; | Example 12 Synthesis of 7-amino-4-trifluoromethylcoumarin-6-sulfonic acid, sodium salt (12a) and 7-amino-4-trifluoromethylcoumarin-3,6-disulfonic acid, disodium salt (12b): STR38 7-Amino-4-trifluoromethylcoumarin (1.5 g, 6.8 mmol) is dissolved in 30% fuming sulfuric acid (3 mL) at 0 C., and then stirred at 70 C. overnight. After cooling to room temperature, the reaction mixture is poured into a minimum amount of crushed ice (5 g). A precipitate forms after standing at room temperature overnight. The solid product is collected by filtration, then dissolved in 1 mL of 2M NaOH and purified by chromatography on a SEPHADEX LH-20 resin column eluding with water to give Compound 12a (0.6 g) and Compound 12b (0.1 g). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In chloroform; | EXAMPLE 159 8-Hydroxy-N-[4-(trifluoromethyl)coumarin-7-yl]-7-quinolinecarboxamide monohydrochloride (V-11) (Refer to Chart V): According to GP II, starting from anhydride U-1 (200 mg), pyridinium chloride (42 mg), 7-amino-4-(trifluoromethyl)coumarin (85 mg) and CHCl3 (8 mL), amide V-11 is obtained as a yellow powder (25 mg). Physical characteristics are as follows: 1H-NMR (d6-DMSO, 300 MHz) delta 8.94, 8.65, 8.11, 8.05, 7.83, 7.71, 7.66, 7.38, 6.91. 13C-NMR (d6-DMSO, 75 MHz) delta 166.40, 159.13, 155.28, 146.35, 143.73, 140.72, 131.77, 128.52, 125.91, 124.11, 117.29, 116.40, 114.67, 114.57, 108.91, 107.41. MS (EI) m/z 400 (M+), 172, 116, 89. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; | NMR if the isolated compound is consistent with the proposed structure. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
~ 13% | With triethylamine; In tetrahydrofuran;Product distribution / selectivity; | Coupling of 4-Chlorocarbonylphenylboronic Anhydride with <strong>[53518-15-3]Coumarin 151</strong>. This reaction gives a higher yield of the desired product in contrast to other experiments using a coupling agent, in which the isolated yields were less than 5%. A major spot was found in TLC, which appears to be the desired boronic acid. This compound is responsive to glucose, again exhibiting a 60% increase in fluorescence intensity in vitro, when [glucose] is changed from zero to 300 mg/dL. The NMR is consistent with the proposed structure. Approximately 100 mg (13% yield) of pure product and 250 mg unreacted Coumarin-151 were recovered. Em=440 nm; ex=340 nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5,1 g (25 iranol) 2-methyl-2-[(pyridin-4-ylmethyl)-amino]-propionic acid methyl ester were dissolved in 102 ml tetrahydrofurane and treated at 0C with 4.46 g (27.5 mmol) carbonyldiimidazole. The mixture was stirred for 15 min at 0C and Ih at RT. A 2ml aliquot of this solution was given to 115mg (O.Smmol) 7-amino-4-trifluoromethylcoumarine, dissolved in 1 ml DMF, and stirred at 50 C for 15 h. Then the reaction mixture was filtered and the sovent was evapotated. The residue was taken up in 20 ml ethylacetate and washed with 20 ml 5% NaHC03 solution and 20 ml 5% NaCl solution. The phases were separated, the organic phase dried of Chromabond XTR and the solvent evaporated. The raw product was purified by preparative HPLC (C18 reverse phase column, elution with a water/acetonitrile gradient with 0.1% trifluoracetic acid) Yield: 7.7 nag MS(ES+): m/e = 432 HPLC Retention time [min] =1.45 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
50% | In methanol; for 3h;Reflux; | The two reactants, 7 7-amino-4-(trifluromethyl)coumarin (0.3305g; 1.440mmol) and 15 salicylaldehyde (0.15cm3; 1.440mmol) were heated until reflux in 16 methanol (20cm3) for 3 h. The resultant yellow solution was allowed cool down to room temperature and afterwards further cooled down in an ice bath which resulted in the formation of orange 17 crystals. These crystals were filtered, washed with methanol and petroleum ether. Yield=50%; Melting point: 189.5-191.6C; Infrared (vmax/cm-1): nu(O-H) 3109 (br, w), nu(C=O) 1730 (s), nu(C=N) 1595 (s), (C-O-C) 1268 (s); 1H NMR (d6-DMSO/295K/ppm): 12.37 (s, 1H, OH), 9.07 (s, 1H, H11), 7.80-7.71 (m, 2H, H13, H15), 7.62-7.60 (d, J=2.0Hz, 1H, H9), 7.51-7.44 (m, 2H, H6, H8), 7.05-6.97 (t, J=9.0Hz, 3H, H3, H14, H16); 13C NMR (d6-DMSO/295K/ppm): 165.55 (C17), 160.36 (C4), 159.35 (C11), 156.54 (C2), 154.84 (C7), 154.07 (C5), 152.70 (C15), 134.22 (C13), 132.49 (C9), 125.72 (C1), 125.70 (C14), 119.35 (C10), 116.77 (C8), 112.18 (C12), 109.44 (C16), 101.72 (C6), 98.95 (C3); UV-Vis (Methanol, lambdamax (epsilon, M-1cm-1)): 373nm (36997), 277nm (sh, 10671), 232nm (24033); TOF-MS (m/z): Calcd: 333.0613, Found: 332.0537 [M-H]-, 333.0613 [M]-. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | In tetrahydrofuran; at 20℃; for 1h; | A solution of 7-amino-4-trifluoromethylcoumarin (60 mg, 0.26 mmol) and trifluoroacetic anhydride (116 mg, 0.78 mmol) was stirred in THF (5.5 mL) at room temperature for 1 h. Then the mixture was concentrated and purified by column chromatography eluted with ethyl acetate/petroleum ether (1:5) to afford the target compound 1 (76 mg) as pale yellow solid (Rf=0.2). The solid was recrystallized from CHCl3 to give 1 as white needle crystal (69 mg), yield 80%. Mp: 182-184 C; Found: C, 44.34; H, 1.50; N, 4.25C12H5F6NO3 requires C, 44.32; H, 1.55; N, 4.31%; 1H NMR (300 MHz, acetone-d6, ppm) delta: 10.81 (br, 1H, NH), 7.96 (d, J=1.80 Hz, 1H, ArH), 7.77-7.85 (m, 2H, ArH), 6.90 (d, J=0.6 Hz, 1H, ArH); 13C NMR (75 MHz, acetone-d6, ppm) delta: 158.0, 155.3 (q, J=38.1 Hz, COCF3), 155.0, 140.7, 139.8 (q, J=32.6 Hz, CCF3), 125.8 (q, J=2.0 Hz, CCCF3), 121.8 (q, J=273.3 Hz, CCF3), 117.1, 115.8 (q, J=5.25 Hz, CCCF3), 115.7 (q, J=286.1 Hz, CCF3), 110.7, 108.6; MALDI-TOF Ms m/z: 326.50 [M+1]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With dmap; In tetrahydrofuran; at 20℃; for 24h; | General procedure: A mixture of 7-aminocoumarin (500 mg, 12-16) and DMAP (10-20 mg) was dissolved in minimum amount of THF. To this acetic anhydride was added and the resultant mixture was stirred at room temperature for 24 h. On completion of the reaction 50 mL ice cold water was added. The crude off-white solid was then filtered, washed with water and dried. The crude solid so obtained was crystallized with ethanol to give 7-N-acetylaminocoumarin derivatives. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | General procedure: 7-Carbethoxy aminocoumarins 7-11 (5.0 g) were refluxed for 4 h in a mixture of concentrated H2SO4 and glacial acetic acid (1:1, 10 ml). On cooling a yellow precipitate was deposited. The mixture was poured over 100 mL of ice cold water and allowed to stand overnight. The resulting suspension was made slightly alkaline with 50% aqueous NaOH under cold conditions. The brown precipitate formed was then filtered and washed with ice cold water (3 × 50 mL). Crystallization from ethanol yielded light brown coloured crystals. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Escherichia coli penicillin-G-amidase; water; In dimethyl sulfoxide; at 37℃; for 4h;pH 7.4;aq. phosphate buffer; Enzymatic reaction; | PGA (penicillin-G-amidase, 1 U/muL) was purchased from Zhejiang Shunfeng Haider Co. Ltd. Compound 1 was dissolved in DMSO (not more than 10%, V/V) and further diluted with 0.1 M PBS (pH 7.4) to give the final stock solution, followed by treating with PGA. The incubation was kept at 37 C and the fluorescence spectra were measured every 30 min by RF-5301PC spectroscopy. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In dichloromethane; for 1.5h;Cooling with ice; Inert atmosphere; | 7-Amino-4-trifluoromethylcoumarin (36 mg, 0.16 mmol) was dissolved in well-dried DCM (2 mL) under nitrogen, then cooled in ice-bath. TEA (43 muL, 0.31 mmol) was added followed by triphosgene (55 mg, 0.19 mmol). The yellow solution was stirred at the same temperature for 1.5 h. Then a solution of 9 (100 mg, 0.16 mmol) in DCM (1 mL) was added and the resulting mixture was stirred for further 2 h at room temperature. The reaction mixture was washed with saturated sodium bicarbonate. The organic layer was dried over anhydrous magnesium sulfate, filtered and concentrated. The residue was purified by column chromatography on silica gel (V(EA)/V(Hexane) = 1:2) to give 10 (85 mg, 61%) as a blue solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of 7-amino-4-trifuloromethylcoumarin 11b (50.0 mg,0.218 mmol) in 2.2 mL dry dichloroethane was added triethylamine(60 muL, 0.436 mmol). After 10 min, triphosgene (65.0 mg, 0.218 mmol)was added and the mixture was stirred at 90 C for 6 h. The reaction wascompleted at the end of 6 h, as indicated by TLC. Excess of solvent wasremoved by distillation in vacuum. The crude isocyanate product wasused next step without purification. To a solution of crude isocyanate in0.5 mL dry THF was added alcohol 7a (27.0 mg, 0.055 mmol) andtriethylamine (23 muL, 0.165 mmol). The solution was stirred at roomtemperature for 12 h. Excess of solvent was removed by distillation invacuum. The resulting residue was purified by flash column chromatographyon silica gel (EtOAc:n-hexane:CHCl3=1:4:3) to afford carbamate8e (32.0 mg, 78%) as a white solid. 1H NMR (400 MHz, CDCl3)delta 8.21 (d, J=8.7 Hz, 2H), 7.66-7.62 (m, 4H), 7.33 (dd, J=2.0, 8.9 Hz,1H), 7.01 (s, 1H), 6.68 (s, 1H), 5.60 (d, J=14.1 Hz, 1H), 5.46 (d,J=13.8 Hz, 1H), 5.28 (d, J=13.8 Hz, 1H), 4.94 (d, J=14.1 Hz, 1H),4.30-4.25 (m, 2H), 3.34-3.28 (m, 2H), 1.24-1.22 (m, 6H), 0.85 (s, 9H),0.08 (s, 3H), 0.07 (s, 3H); 13C NMR (100 MHz, CDCl3) delta 179.09, 164.41,163.59, 159.26, 156.82, 151.53, 150.24, 150.05, 147.14, 146.50,145.46 (d, 2J=33.5 Hz), 132.09, 129.87, 127.62, 125.40 (d,1J=274.14 Hz), 119.22, 117.01, 112.52, 110.02 (d, 3J=5.96 Hz),64.47, 69.40, 64.37, 63.31, 59.42, 44.42, 29.48, 26.06, 21.79, 19.26,-0.46, -1.24. |
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