3,4,5-Trifluorobenzonitrile

C₇H₂F₃NCAS 134227-45-5157.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₂F₃N
Molar mass: 157.10 g/mol
Exact mass: 157.0139 Da
logP: 1.98Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

134227-45-5

SMILES

N#Cc1cc(F)c(F)c(F)c1

InChIKey

XFKYJMGXZXJYBS-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3N/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2H

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

Names and synonyms

1 names

Benzonitrile, 3,4,5-trifluoro-

Work with 3,4,5-Trifluorobenzonitrile

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

3,4-Difluorobenzonitrile64248-62-058 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-654 % similar 3,5-Difluorobenzonitrile64248-63-152 % similar 4-Chloro-3-fluorobenzonitrile110888-15-850 % similar 3,5-Difluoro-4-nitrobenzonitrile1123172-88-250 % similar 4-Bromo-3-fluorobenzonitrile133059-44-650 % similar 4-Cyano-2-fluorophenol405-04-950 % similar 4-Amino-3-fluorobenzonitrile63069-50-150 % similar

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

Same formula

2,3,6-Trifluorobenzonitrile136514-17-5 2,3,4-Trifluorobenzonitrile143879-80-5 2,4,5-Trifluorobenzonitrile98349-22-5

Elsewhere

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