3-Chloro-4-(trifluoromethyl)benzonitrile

C₈H₃ClF₃NCAS 1092460-79-1205.56 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

1092460-79-1

SMILES

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

InChIKey

IWZFPSVQIDJRAD-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-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

3,4-Dichlorobenzonitrile6574-99-858 % similar 3-Chloro-4-fluorobenzonitrile117482-84-556 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-856 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-855 % similar 2-Chlorobenzotrifluoride88-16-455 % similar 2,4-Dichlorobenzotrifluoride320-60-555 % similar 4-(Trifluoromethyl)benzonitrile455-18-553 % similar 4-Chloro-3-fluorobenzonitrile110888-15-851 % similar

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

Same formula

4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-2 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-0

Elsewhere

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