4-Bromo-2-(trifluoromethyl)benzonitrile

C₈H₃BrF₃NCAS 191165-13-6250.02 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃BrF₃N
Molar mass: 250.02 g/mol
Exact mass: 248.9401 Da
logP: 3.34Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

191165-13-6

SMILES

C1=CC(=C(C=C1Br)C(F)(F)F)C#N

InChIKey

XZZVLHLYHDELAI-UHFFFAOYSA-N

InChI

InChI=1S/C8H3BrF3N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Bromo-2-(trifluoromethyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Fluoro-2-trifluoromethylbenzonitrile194853-86-667 % similar 4-Hydroxy-2-(trifluoromethyl)benzonitrile320-42-367 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-464 % similar 4-Iodo-2-(trifluoromethyl)benzonitrile101066-87-960 % similar 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-260 % similar 4-Cyano-3-(trifluoromethyl)aniline654-70-660 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 4-Bromo-2-fluorobenzonitrile105942-08-356 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Bromo-2-(trifluoromethyl)benzonitrile1208076-28-1 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-2 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-1 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-9

Elsewhere

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