chempirical

3-Fluoro-4-(trifluoromethyl)benzonitrile

C8H3F4NCAS 231953-38-1189.11 g/mol

Open in Covalent MOL file
NFFFF
Alkyl halideAryl halideNitrile

Properties

Molecular formula
C8H3F4N
Molar mass
189.11 g/mol
Exact mass
189.0202 Da
logP
2.72Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
231953-38-1
SMILES
C1=CC(=C(C=C1C#N)F)C(F)(F)F
InChIKey
CFPNGJCBTZAVDN-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F4N/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-Fluoro-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-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-162 % similar 3,4-Difluorobenzonitrile64248-62-060 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-857 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-157 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-257 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-157 % similar 2-Amino-5-cyanobenzotrifluoride327-74-257 % similar 2-Fluoro-1,4-benzenedicarbonitrile1897-53-656 % similar

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

Same formula

2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-3 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-1 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-1 4,5,6,7-Tetrafluoroindole16264-67-8 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-6 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7

Elsewhere

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