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[ CAS No. 102684-91-3 ] {[proInfo.proName]}

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Chemical Structure| 102684-91-3
Chemical Structure| 102684-91-3
Structure of 102684-91-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 102684-91-3 ]

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Product Citations

Product Details of [ 102684-91-3 ]

CAS No. :102684-91-3 MDL No. :MFCD04973760
Formula : C8H4BrF3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :CSOBJYGHQOLWOD-UHFFFAOYSA-N
M.W : 253.02 Pubchem ID :7018047
Synonyms :

Calculated chemistry of [ 102684-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.53
TPSA : 17.07 ?2

Pharmacokinetics

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) : -5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.23
Log Po/w (SILICOS-IT) : 3.68
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0832 mg/ml ; 0.000329 mol/l
Class : Soluble
Log S (Ali) : -2.98
Solubility : 0.264 mg/ml ; 0.00104 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.09
Solubility : 0.0206 mg/ml ; 0.0000815 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.46

Safety of [ 102684-91-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 102684-91-3 ]

* 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 [ 102684-91-3 ]

[ 102684-91-3 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1483-55-2 ]
  • [ 102684-91-3 ]
YieldReaction ConditionsOperation in experiment
76% Example 108 Preparation of 2-methyl-5-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepine, L-tartrate salt Step A: To a solution of the 2-bromo-5-trifluoromethyl-benzonitrile (2.6 g, 10.4 mmol) in toluene (20 mL) at -78 C. was added diisobutylaluminium hydride (21 mL, 21 mmol, 1.0 M in toluene) cooled to -78 C. by cannula. The solution was stirred at -78 to -50 C. for 2 hours. Water (5 mL) was added slowly to the reaction and the reaction was allowed to warm up to room temperature. The mixture was adjusted to pH 10 with NaOH. The product was extracted with dichloromethane, washed with saturated sodium bicarbonate and brine, dried over sodium sulfate and concentrated. The residue was purified by flash chromatography (hexanes/ether 90:10) to give the desired aldehyde (2.0 g, 76%) as a dark solid: 1H NMR (CDCl3, 300 MHz) delta 10.38 (s, 1H), 8.18 (s, 1H), 7.68 (d, J=8.7 Hz, 1H), 7.54 (d, J=8.7 Hz, 1H).
To a solution of <strong>[1483-55-2]2-bromo-5-(trifluoromethyl)benzonitrile</strong> (10.0 g, 40 mmol) in dichloromethane (100 mL) was dropwise added a 1.0 M solution of diisobutylaluminum hydride in hexane (48 mL). The resulting solution was stirred under nitrogen at ambient temperature for 1 h and was then diluted by addition of ether (100 mL). After cooling in an ice bath, a 3 N solution of HCl was carefully added, and the mixture was vigorously stirred at ambient temperature for 15 min. The organic layer was washed with brine, dried (MgSO4) and evaporated. The resulting oil was purified by flash chromatography (5% EtOAc/hexane) affording 5 g of 2-bromo-5-trifluoromethylbenzaldehyde. 1H NMR (CDCl3) delta 10.39 (s, 1H), 8.18 (d, J=2 Hz, 1H), 7.82 (d, J=8.8 Hz, 1H), 7.70 (dd, J=8.5 Hz, 2 Hz, 1H).
  • 2
  • magnesium sulfate-charcoal [ No CAS ]
  • [ 1483-55-2 ]
  • [ 102684-91-3 ]
YieldReaction ConditionsOperation in experiment
With diisobutylaluminium hydride; In hydrogenchloride; dichloromethane; (a) 2-(8-Phenyloctyl)-5-trifluoromethyl benzaldehyde To a solution of <strong>[1483-55-2]2-bromo-5-trifluoromethyl benzonitrile</strong> (20.16 mmoles) in methylene chloride (50 ml), under argon at room temperature, was added diisobutylaluminum hydride (25 mmoles, 25 ml hexane) dropwise and the resulting solution was stirred for 30 minutes. The reaction mixture was diluted with ether (50 ml), cooled in ice and quenched by the careful addition of hydrochloric acid (50 ml, 3N). The ice bath was removed and the mixture was stirred vigorously for 15 minutes. The organic layer was washed with brine (50 ml), treated with magnesium sulfate-charcoal and evaporated. The resulting oil was purified by distillation to give 2-bromo-5-trifluoromethyl benzaldehyde, bp 50-55 C. at 0.05 mm Hq.
With diisobutylaluminium hydride; In hydrogenchloride; dichloromethane; (a) 2-(8-Phenyloctyl)-5-trifluoromethyl benzaldehyde To a solution of <strong>[1483-55-2]2-bromo-5-trifluoromethyl benzonitrile</strong> (20.16 mmoles) in methylene chloride (50 ml), under argon at room temperature, was added diisobutylaluminum hydride (25 mmoles, 25 ml hexane) dropwise and the resulting solution was stirred for 30 minutes. The reaction mixture was diluted with ether (50 ml), cooled in ice and quenched by the careful addition of hydrochloric acid (50 ml, 3 N). The ice bath was removed and the mixture was stirred vigorously for 15 minutes. The organic layer was washed with brine (50 ml), treated with magnesium sulfate-charcoal and evaporated. The resulting oil was purified by distillation to give 2-bromo-5-trifluoromethyl benzaldehyde, bp 50-55 C. at 0.05 mm Hg.
With diisobutylaluminium hydride; In hydrogenchloride; dichloromethane; (a) 2-(8-Phenyloctyl)-5-trifluoromethyl benzaldehyde To a solution of <strong>[1483-55-2]2-bromo-5-trifluoromethyl benzonitrile</strong> (20.16 mmoles) in methylene chloride (50 ml), under argon at room temperature, was added diisobutylaluminum hydride (25 mmoles, 25 ml hexane) dropwise and the resulting solution was stirred for 30 minutes. The reaction mixture was diluted with ether (50 ml), cooled in ice and quenched by the careful addition of hydrochloric acid (50 ml, 3N). The ice bath was removed and the mixture was stirred vigorously for 15 minutes. The organic layer was washed with brine (50 ml), treated with magnesium sulfate-charcoal and evaporated. The resulting oil was purified by distillation to give 2-bromo-5-trifluoromethyl benzaldehyde, bp 50-55 C. at 0.05 mm Hg.
With diisobutylaluminium hydride; In hydrogenchloride; dichloromethane; (a) 2-(8-Phenyloctyl)-5-trifluoromethyl benzaldehyde To a solution of <strong>[1483-55-2]2-bromo-5-trifluoromethyl benzonitrile</strong> (20.16 mmoles) in methylene chloride (50 ml), under argon at room temperature, was added diisobutylaluminum hydride (25 mmoles, 25 ml hexane) dropwise and the resulting solution was stirred for 30 minutes. The reaction mixture was diluted with ether (50 ml), cooled in ice and quenched by the careful addition of hydrochloric acid (50 ml, 3N). The ice bath was removed and the mixture was stirred vigorously for 15 minutes. The organic layer was washed with brine (50 ml), treated with magnesium sulfate-charcoal and evaporated. The resulting oil was purified by distillation to give 2-bromo-5-trifluoromethyl benzaldehyde, bp 50-55 C. at 0.05 mm Hg.

  • 3
  • magnesium sulfate-charcoal [ No CAS ]
  • diisobutylaluminum hydride [ No CAS ]
  • [ 1483-55-2 ]
  • [ 102684-91-3 ]
YieldReaction ConditionsOperation in experiment
In hydrogenchloride; dichloromethane; (a) 2-(8-Phenyloctyl)-5-trifluoromethyl benzaldehyde To a solution of <strong>[1483-55-2]2-bromo-5-trifluoromethyl benzonitrile</strong> (20.16 mmoles) in methylene chloride (50 ml), under argon at room temperature, was added diisobutyl-aluminum hydride (25 mmoles, 25 ml hexane) dropwise and the resulting solution was stirred for 30 minutes. The reaction mixture was diluted with ether (50 ml), cooled in ice and quenched by the careful addition of hydrochloric acid (50 ml, 3N). The ice bath was removed and the mixture was stirred vigorously for 15 minutes. The organic layer was washed with brine (50 ml), treated with magnesium sulfate-charcoal and evaporated. The resulting oil was purified by distillation to give 2-bromo-5-trifluoromethyl benzaldehyde, bp 50-55 C. at 0.05 mm Hg.
  • 4
  • [ 102684-91-3 ]
  • [ 869725-57-5 ]
  • 5
  • [ 102684-91-3 ]
  • [ 150969-56-5 ]
  • 6
  • [ 126617-98-9 ]
  • [ 102684-91-3 ]
  • (E)-butyl 3-(2'-formyl-6-(methoxymethyl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)acrylate [ No CAS ]
  • 7
  • [ 126617-98-9 ]
  • [ 102684-91-3 ]
  • 2'-(methoxymethyl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-carbaldehyde [ No CAS ]
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Technical Information

? Alkyl Halide Occurrence ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bucherer-Bergs Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Dihalides ? Reformatsky Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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; ;