2-Chloro-4-(trifluoromethyl)benzonitrile

C₈H₃ClF₃NCAS 1813-33-8205.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃ClF₃N
Molar mass: 205.56 g/mol
Exact mass: 204.9906 Da
logP: 3.23Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

1813-33-8

SMILES

C1=CC(=C(C=C1C(F)(F)F)Cl)C#N

InChIKey

GEHMLBFNZKJDQM-UHFFFAOYSA-N

InChI

InChI=1S/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H

Weigh it out

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

Work with 2-Chloro-4-(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

2,4-Bis(trifluoromethyl)benzonitrile177952-38-464 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-062 % similar 2,6-Dichloro-4-(trifluoromethyl)benzonitrile157021-61-961 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-160 % similar 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-960 % similar 3,4-Dichlorobenzotrifluoride328-84-758 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-057 % similar 1-Bromo-2-chloro-4-(trifluoromethyl)benzene402-04-056 % similar

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

Same formula

3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-1 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-2 4-Chloro-2-(trifluoromethyl)benzonitrile320-41-2 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-0

Elsewhere

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