3,5-Bis(trifluoromethyl)benzonitrile

C₉H₃F₆NCAS 27126-93-8239.12 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile

Properties

Molecular formula: C₉H₃F₆N
Molar mass: 239.12 g/mol
Exact mass: 239.0170 Da
Melting point: 16–17 °C
logP: 3.60Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

27126-93-8

SMILES

N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

CZKHHAOIHXHOSR-UHFFFAOYSA-N

InChI

InChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 3,5-bis(trifluoromethyl)-
NSC 88316
3,5-Bis(trifluoromethyl)-1-cyanobenzene
2-Cyano-3,5-bis(trifluoromethyl)benzene

Work with 3,5-Bis(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-(Trifluoromethyl)benzonitrile368-77-464 % similar 4-(Trifluoromethyl)benzonitrile455-18-562 % similar 3,5-Bis(trifluoromethyl)benzeneacetonitrile85068-32-250 % similar 2-Chloro-6-(trifluoromethyl)isonicotinonitrile1196155-38-047 % similar 3,4,5-Trifluorobenzonitrile134227-45-546 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-045 % similar 3,5-Bis(trifluoromethyl)benzenemethanol32707-89-445 % similar 3,5-Bis(trifluoromethyl)benzyl chloride75462-59-845 % similar

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

Elsewhere

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