2,5-Bis(trifluoromethyl)benzonitrile

C₉H₃F₆NCAS 51012-27-2239.12 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
logP: 3.60Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

51012-27-2

SMILES

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

InChIKey

OMAYRCLGTUORSS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2,5-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

5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-766 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-066 % similar 5-Bromo-2-(trifluoromethyl)benzonitrile1208076-28-164 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-264 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-064 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-061 % similar 2-(Trifluoromethyl)benzonitrile447-60-960 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-159 % similar

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

Same formula

2,4-Bis(trifluoromethyl)benzonitrile177952-38-4 2,6-Bis(trifluoromethyl)benzonitrile25753-25-7 3,5-Bis(trifluoromethyl)benzonitrile27126-93-8

Elsewhere

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