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[ CAS No. 685126-88-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 685126-88-9
Chemical Structure| 685126-88-9
Chemical Structure| 685126-88-9
Structure of 685126-88-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 685126-88-9 ]

CAS No. :685126-88-9 MDL No. :MFCD06660318
Formula : C9H8BrF3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZGKOXCPOSPRGFQ-UHFFFAOYSA-N
M.W :269.06 Pubchem ID :17750810
Synonyms :

Calculated chemistry of [ 685126-88-9 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.77
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 3.6
Log Po/w (SILICOS-IT) : 3.87
Consensus Log Po/w : 3.6

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0499 mg/ml ; 0.000186 mol/l
Class : Soluble
Log S (Ali) : -3.21
Solubility : 0.166 mg/ml ; 0.000615 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.67
Solubility : 0.00577 mg/ml ; 0.0000214 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.89

Safety of [ 685126-88-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P303+P361+P353-P210-P501-P260-P301+P330+P331-P305+P351+P338 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 685126-88-9 ]

* 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.

  • Downstream synthetic route of [ 685126-88-9 ]

[ 685126-88-9 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 685126-89-0 ]
  • [ 685126-88-9 ]
YieldReaction ConditionsOperation in experiment
87% With phosphorus tribromide; In toluene; at 0 - 20℃; To a stirring solution of 5'-trifluoromethyl-2'-methoxybenzyl alcohol (1.4 g, 1.0 equiv) in toluene (10 mL) at 0 C. under a an atmposhere of nitrogen was added PBr3 (2.27 g, 1.2 equiv). The resulting solution was allowed to stir at 0 C. for 30 min and then at room temperature overnight. After recooling to 0 C., water (10 mL) was added dropwise. The solution was allowed to stir at 0 C. for 5 min, then at room temperature for 3 hr. The mixture was extracted with EtOAc (2×25 mL) and the organic phases were combined, washed with saturated aqueous NaHCO3 (25 mL) and brine (25 mL), dried over Na2SO4, filtered and concentrated to give the desired benzyl bromide (1.57 g, 87%).
1.1 g With phosphorus tribromide; In dichloromethane; at 20℃; for 16.0h;Inert atmosphere; Step 1 2-Bromomethyl-1-methoxy-4-trifluoromethyl-benzene, 21 To a solution of 2-methoxy-5-trifluorobenzyl alcohol, 1 g (4.85 mmol) DCM (20 mL) under N2 atmosphere at RT was added PBr3 (5.82 mL, 5.82 mmol, 1M in DCM). The resulting mixture was stirred for 16 hours. The reaction mixture was quenched with saturated NaHCO3 and partitioned between aqueous phase and CH2Cl2. The organic layer was washed with sat. brine, dried (MgSO4) and evaporated to dryness to give 1.1 g of 2-bromomethyl- 1 -methoxy-4-trifluoromethyl-benzene, 21. 1H-NMR (CDCl3, 300 MHz) δ 7.61 (s, 1H, ArH,), 7.58 (d, 1H, ArH), 6.97 (d, 1H, ArH), 4.56 (d, 2H, CH2), 3.97 (d, 2H, CH2). LC-MS: m/z 270 M+H+.
  • 3
  • [ 685126-88-9 ]
  • C19H13F3N2O3 [ No CAS ]
  • 4
  • [ 685126-88-9 ]
  • [ 1289647-98-8 ]
  • 5
  • [ 685126-88-9 ]
  • [ 1289648-02-7 ]
  • 6
  • [ 685126-88-9 ]
  • N1-(2-(4-((2-methoxy-5-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)-N3-methyl-N3-(2-morpholinoethyl)isophthalamide [ No CAS ]
  • 7
  • [ 685126-88-9 ]
  • 2-(azidomethyl)-1-methoxy-4-(trifluoromethyl)benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With sodium azide; In N,N-dimethyl-formamide; at 75℃; for 3.0h; Into a 50-mL round-bottom flask, was placed a solution of <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (230 mg, 0.86 mmol, 1.00 equiv) in N,N-dimethylformamide (5 mL), sodiumazide (167 mg, 2.57 mmol, 3.00 equiv). The resulting solution was stirred for 3 h at 75 C. in an oil bath. The resulting solution was diluted with 100 mL of ethyl acetate. The resulting mixture was washed with 4*20 mL of brine. The mixture was dried over anhydrous sodium sulfate and concentrated under vacuum. This resulted in 160 mg (73%) of 2-(azidomethyl)-1-methoxy-4-(trifluoromethyl)benzene as brown oil.
  • 8
  • [ 685126-88-9 ]
  • (2-methoxy-5-(trifluoromethyl)phenyl)methanamine [ No CAS ]
  • 9
  • [ 685126-88-9 ]
  • [ 140841-05-0 ]
  • ethyl 3-[3-methyl-4-([2-(methyloxy)-5-(trifluoromethyl)phenyl]methyl}oxy)phenyl]propanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With caesium carbonate; In N,N-dimethyl-formamide; at 65℃; 2-Methoxy-5-trifluoromethylbenzyl bromide (5.0 g, 18.58 mmol) and ethyl 3-(4-hydroxy-3-methylphenyl)propanoate (3.87 g, 18.58 mmol) were dissolved in DMF (60 mL) and Cs2CO3 (6.05 g, 18.58 mmol) was added. The reaction was heated to 65 C overnight and then cooled and EtOAc was added followed by water. The layers were separated and the organics were dried (MgSO4) and concentrated to an oil which was purified by flash chromatography (120 g silica, 0 to 40% EtOAc/hexanes) to afford 6.05 g (82%) of intermediate ester as a colorless solid. 1H NMR (400 MHz, DMSO-d6) δ ppm 1.14 (t, J=7.12 Hz, 3 H), 2.16 (s, 3 H), 2.52 - 2.58 (m, 2 H), 2.70 - 2.79 (m, 2 H), 3.91 (s, 3 H), 4.03 (q, J=7.02 Hz, 2 H), 5.07 (s, 2 H), 6.86 - 6.92 (m, 1 H), 6.95 - 7.04 (m, 2 H), 7.25 (d, J=8.58 Hz, 1 H), 7.66 - 7.77 (m, 2 H).
  • 10
  • [ 685126-88-9 ]
  • [ 140841-05-0 ]
  • 3-(4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-3-methylphenyl)propanoic acid [ No CAS ]
  • 11
  • [ 685126-88-9 ]
  • (2S,3R,4S,5S)-3-(tert-butyl)-4-((5-cyclobutyl-2-methoxypyridin-3-yl)methoxy)-1-((S)-tetrahydro-2H-pyran-2-carbonyl)-5-(o-tolyl)pyrrolidine-2-carboxylic acid [ No CAS ]
  • (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-1-((S)-tetrahydro-2H-pyran-2-carbonyl)-5-(o-tolyl)pyrrolidine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In N,N-dimethyl-formamide; for 0.333333h;Cooling with ice; Example 174A (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-1-((S)-tetrahydro-2H-pyran-2-carbonyl)-5-(o-tolyl)pyrrolidine-2-carboxylate To a solution Example 170 (80 mg, 0.192 mmol) and <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (61.9 mg, 0.230 mmol) in dimethylformamide (5 mL) cooled in an ice bath was added potassium 2-methylpropan-2-olate (32.2 mg, 0.287 mmol) dropwise. The reaction was stirred in an ice-bath for 20 minutes, and stirred at room temperature for 30 minutes. Dichloromethane and saturated aqueous ammonium chloride solution were added. The organic layer was washed with brine, dried over MgSO4, filtered, and concentrated. The residue was purified via chromatography, eluting with ethyl acetate in heptane, using a 0-30% gradient to provide the title compound. LC/MS (APCI+) m/z 606 (M+H)+.
  • 12
  • [ 685126-88-9 ]
  • rac-(2R,3S,5R)-ethyl 3-(tert-butyl)-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate [ No CAS ]
  • rac-(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[2-methoxy-5-(trifluoromethyl)phenyl]methoxy}-5-phenylpyrrolidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% Example 2D rac-(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[2-methoxy-5-(trifluoromethyl)phenyl]methoxy}-5-phenylpyrrolidine-2-carboxylic acid To <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (40 mg, 0.149 mmol) and Example 2C (49.7 mg, 0.124 mmol) in dimethylformamide (1.0 mL) in an ice-bath was added sodium hydride (7.43 mg, 0.186 mmol) portionwise. The mixture was warmed to 60 C. and stirred for 3 hours. Ethyl acetate and water were added. The organic layer was washed with brine, dried over MgSO4, filtered, and concentrated. The residue was dissolved in methanol (2 mL) and 6M aqueous LiOH (0.5 mL) and stirred at 50 C. overnight. The mixture was adjusted to pH 1˜2 by adding 2M aqueous HCl. The reaction mixture was extracted with ethyl acetate. The organic layers were combined, dried over sodium sulfate, and concentrated. The residue was purified via chromatography, eluting with ethyl acetate/methanol (9:1) in heptanes using a 0-40% gradient to provide the title compound, 22 mg (35% yield). 1H NMR (400 MHz, CDCl3) δ ppm 7.42-7.37 (m, 1H), 7.33 (qd, J=7.7, 6.7, 3.8 Hz, 3H), 7.25-7.20 (m, 2H), 6.81-6.75 (m, 2H), 5.17 (d, J=6.6 Hz, 1H), 4.66 (d, J=3.7 Hz, 1H), 4.56 (d, J=13.3 Hz, 1H), 4.22-4.11 (m, 2H), 3.77 (s, 3H), 3.15 (t, J=3.5 Hz, 1H), 2.35-2.23 (m, 1H), 1.77 (d, J=7.1 Hz, 1H), 1.68 (d, J=13.2 Hz, 2H), 1.55-1.41 (m, 2H), 1.40-1.20 (m, 2H), 1.14 (t, J=10.5 Hz, 2H), 1.02 (s, 9H), 0.73 (t, J=12.8 Hz, 1H); MS (ESI-) m/z 560 (M-H)-.
  • 13
  • [ 685126-88-9 ]
  • rac-(2R,3S,5R)-ethyl 3-(tert-butyl)-1-(cyclohexanecarbonyl)-4-hydroxy-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate [ No CAS ]
  • rac-(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[2-methoxy-5-(trifluoromethyl)phenyl]methoxy}pyrrolidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
30.4% Example 13D rac-(2R,3S,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-methoxyphenyl)-4-[2-methoxy-5-(trifluoromethyl)phenyl]methoxy}pyrrolidine-2-carboxylic acid To rac-(2R,3S,5R)-ethyl 3-(tert-butyl)-1-(cyclohexanecarbonyl)-4-hydroxy-5-(2-methoxyphenyl)pyrrolidine-2-carboxylate (Example 13C, 60 mg, 0.139 mmol) and <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (56.1 mg, 0.209 mmol) in dimethylformamide (1 mL) cooled in an ice bath was added potassium 2-methylpropan-2-olate (23.40 mg, 0.209 mmol) drop wise keeping the temperature below 0 C. After the addition, the temperature was slowly raised to ambient temperature. Methanol (2 mL) and 6M aqueous LiOH (0.5 mL) were added. The mixture was stirred at 45 C. overnight, adjusted pH to 1˜2 by adding 4M HCl in dioxane, and concentrated. Purification via chromatography, eluting with ethyl acetate:methanol (9:1) in heptanes provided the title compound 25 mg (30.4% yield). 1H NMR (400 MHz, DMSO-d6) δ ppm 7.91 (s, 1H), 7.43 (dd, J=8.7, 2.4 Hz, 1H), 7.17-7.11 (m, 1H), 7.00 (d, J=8.6 Hz, 1H), 6.93 (s, 1H), 6.92-6.79 (m, 2H), 5.50 (d, J=6.2 Hz, 1H), 4.49 (d, J=3.1 Hz, 1H), 4.32 (d, J=13.2 Hz, 1H), 4.22 (dd, J=6.4, 2.4 Hz, 1H), 3.99 (d, J=13.2 Hz, 1H), 3.78 (s, 3H), 3.76 (s, 3H), 2.51 (s, 1H), 2.23-2.10 (m, 1H), 1.65 (d, J=10.0 Hz, 2H), 1.48 (s, 2H), 1.23-1.00 (m, 6H), 0.98 (s, 9H); MS (ESI+) m/z 592.1 (M+H)+.
  • 14
  • [ 685126-88-9 ]
  • rac-(2R,3S,4R,5R)-ethyl 3-(tert-butyl)-1-(cyclohexanecarbonyl)-5-(2-(dimethylamino)pyridin-3-yl)-4-hydroxypyrrolidine-2-carboxylate [ No CAS ]
  • rac-(2R,3S,5R)-3-(tert-butyl)-1-(cyclohexanecarbonyl)-5-(2-(dimethylamino)pyridin-3-yl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)pyrrolidine-2-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
22.07% Example 15D rac-(2R,3S,5R)-3-(tert-butyl)-1-(cyclohexanecarbonyl)-5-(2-(dimethylamino)pyridin-3-yl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)pyrrolidine-2-carboxylic acid To a mixture of Example 15C (60 mg, 0.135 mmol) and <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (54.3 mg, 0.202 mmol) in dimethylformamide (1 mL) cooled in an ice-bath was added potassium 2-methylpropan-2-olate (30.2 mg, 0.269 mmol, 0.27 mL, 1.0 M in tetrahydrofuran) drop wise. The mixture was stirred at 0-5 C. for 20 minutes. LC/MS showed the reaction was complete, and methanol (1.5 mL) and 6M aqueous LiOH (0.5 mL) were added. The mixture was stirred at 50 C. overnight, adjusted to pH 1˜2 by adding 2M aqueous HCl, and concentrated. The residue was dispersed in dichloromethane (2 mL) and filtered. Purification by reverse-phase HPLC (Phenomenex Luna C8(2) 5 μm 100 Å AXIA column (30 mm*75 mm) A gradient of acetonitrile (A) and 0.1% trifluoroacetic acid in water (B) was used, at a flow rate of 50 mL/minute (0-1.0 min 5% A, 1.0-8.5 minute linear gradient 5-100% A, 8.5-11.5 minute 100% A, 11.5-12.0 minute linear gradient 95-5% A)) provided the title compound (18 mg, 22.07% yield). 1H NMR (400 MHz, DMSO-d6) δ ppm 8.63-8.47 (m, 1H), 8.25-8.14 (m, 1H), 7.52 (d, J=8.3 Hz, 1H), 7.19-6.93 (m, 3H), 5.35 (d, J=5.7 Hz, 1H), 4.52 (d, J=12.8 Hz, 1H), 4.42-4.31 (m, 1H), 4.16 (d, J=13.8 Hz, 1H), 3.91-3.82 (m, 1H), 3.73 (d, J=10.3 Hz, 3H), 2.87 (s, 3H), 2.73 (s, 3H), 2.62 (d, J=17.2 Hz, 1H), 1.84-1.08 (m, 9H), 1.00 (d, J=7.4 Hz, 9H), 0.48 (dd, J=61.9, 12.8 Hz, 2H); MS (ESI+) m/z 606.3 (M+H)+.
  • 15
  • [ 685126-88-9 ]
  • (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-hydroxy-1-((1R,3R)-3-methoxycyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate [ No CAS ]
  • (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-1-((1R,3R)-3-methoxycyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With potassium tert-butylate; for 0.533333h; Example 31D (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-1-((1R,3R)-3-methoxycyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate Example 31C (90 mg, 0.209 mmol) and <strong>[685126-88-9]2-(bromomethyl)-1-methoxy-4-(trifluoromethyl)benzene</strong> (84 mg, 0.313 mmol) were dissolved in dry dimethylformamide (0.5 mL). After cooling in an ice bath, potassium 2-methylpropan-2-olate (0.30 mL, 0.250 mmol) solution was added dropwise over 2 minutes. The reaction mixture was stirred in the ice bath for 30 minutes, acidified with 1M aqueous HCl (10 drops), warmed to room temperature, diluted with water (0.5 mL), and extracted with dichloromethane (2*3 mL). The organics were concentrated and loaded onto a 12 g silica gel column and were eluted with 5-100% ethyl acetate/heptanes over 20 minutes to provide (2S,3R,4S,5S)-ethyl 3-(tert-butyl)-4-((2-methoxy-5-(trifluoromethyl)benzyl)oxy)-1-((1R,3R)-3-methoxycyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylate (116 mg, 0.187 mmol, 90% yield). 1H NMR (400 MHz, DMSO-d6) δ ppm 7.63 (d, J=17.2 Hz, 2H), 7.44 (dd, J=8.8, 2.3 Hz, 1H), 7.21 (t, J=7.4 Hz, 2H), 7.15 (d, J=7.1 Hz, 1H), 7.03-6.97 (m, 2H), 5.16 (d, J=6.2 Hz, 1H), 4.52 (d, J=3.3 Hz, 1H), 4.29 (d, J=13.1 Hz, 2H), 4.13-4.04 (m, 2H), 3.93 (d, J=13.1 Hz, 1H), 3.75 (d, J=0.8 Hz, 3H), 3.43 (s, 1H), 3.18 (d, J=0.9 Hz, 3H), 2.60 (s, 1H), 1.74 (d, J=13.8 Hz, 1H), 1.61 (d, J=12.9 Hz, 1H), 1.48-1.36 (m, 1H), 1.25-1.18 (m, 2H), 1.15 (td, J=7.1, 0.9 Hz, 3H), 0.99 (d, J=1.0 Hz, 9H), 0.89-0.78 (m, 4H); MS (APCI+) m/z 620 (M+H)+.
  • 16
  • [ 685126-88-9 ]
  • rac-(2R,3S,4R,5R)-ethyl 3-(tert-butyl)-1-(cyclohexanecarbonyl)-4-hydroxy-5-phenylpyrrolidine-2-carboxylate [ No CAS ]
  • C33H42F3NO5 [ No CAS ]
  • 17
  • [ 685126-88-9 ]
  • 4-(1H-pyrazol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine [ No CAS ]
  • 1-(2-methoxy-5-(trifluoromethyl)benzyl)-4-(1H-pyrazol-1-yl)-1H-pyrazolo[3,4-d]pyrimidine-6-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With potassium carbonate; In N,N-dimethyl-formamide; at 40℃; for 24.0h; General procedure: The compound of Example 1-1 (S3, 84 mg, 0.42 mmol) was dissolved in N,N-dimethylformamide (DMF), and 1- (bromomethyl) -3- (trifluoromethyl) benzene (100 mg, 0.42 mmol) and potassium carbonate (K2CO3, 87 mg, 0.63 mmol) were added, and the mixture was heated to 50 C. and stirred for 1 day. The reaction mixture was diluted with ethyl acetate (EA), washed with distilled water, dried over magnesium sulfate, filtered and concentrated, and the concentrated solution was purified by silica gel chromatography to obtain the target compound (7, 87 mg, 58%).
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