2-(Trifluoromethoxy)benzonitrile

C₈H₄F₃NOCAS 63968-85-4187.12 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₈H₄F₃NO
Molar mass: 187.12 g/mol
Exact mass: 187.0245 Da
logP: 2.46Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

63968-85-4

SMILES

N#Cc1ccccc1OC(F)(F)F

InChIKey

ACNBBQGAWMHXLA-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H

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

Names and synonyms

1 names

Benzonitrile, 2-(trifluoromethoxy)-

Work with 2-(Trifluoromethoxy)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-(Trifluoromethoxy)-1,4-benzenedicarbonitrile175278-16-764 % similar 2-Methoxybenzonitrile6609-56-952 % similar 2-Trifluoromethoxyaniline1535-75-750 % similar 1-Iodo-2-(trifluoromethoxy)benzene175278-00-950 % similar 3-Chloro-4-(trifluoromethoxy)benzonitrile129604-26-847 % similar 4-Amino-3-(trifluoromethoxy)benzonitrile175278-23-647 % similar 2-Ethoxybenzonitrile6609-57-047 % similar 2-(Trifluoromethyl)benzonitrile447-60-947 % similar

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

Same formula

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-8 4-(Trifluoromethyl)phenyl isocyanate1548-13-6 2-(Trifluoromethyl)phenyl isocyanate2285-12-3 3-(Trifluoromethyl)phenyl isocyanate329-01-1 4-(Trifluoromethoxy)benzonitrile332-25-2

Elsewhere

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