5-Bromo-2-(trifluoromethyl)benzonitrile

C₈H₃BrF₃NCAS 1208076-28-1250.02 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

1208076-28-1

SMILES

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

InChIKey

YXEMPTWEFRLPBY-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 5-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

5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-762 % similar 2-(Trifluoromethyl)benzonitrile447-60-956 % similar 5-Bromo-2-fluorobenzonitrile179897-89-356 % similar 4-Bromo-2-fluorobenzonitrile105942-08-351 % similar 5-Bromo-2-iodobenzonitrile121554-10-751 % similar 5-Bromo-2-methylbenzonitrile156001-51-351 % similar 2-Amino-5-bromobenzonitrile39263-32-651 % similar 5-Bromo-2-hydroxybenzonitrile40530-18-551 % similar

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

Same formula

2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-2 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-9

Elsewhere

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