chempirical

4-Fluoro-3-(trifluoromethyl)benzonitrile

C8H3F4NCAS 67515-59-7189.11 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

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
67515-59-7
SMILES
C1=CC(=C(C=C1C#N)C(F)(F)F)F
InChIKey
CQZQCORFYSSCFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H

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Work with 4-Fluoro-3-(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

4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-862 % similar 4-Bromo-3-(trifluoromethyl)benzonitrile1735-53-162 % similar 4-Chloro-3-(trifluoromethyl)benzonitrile1735-54-262 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-162 % similar 2-Amino-5-cyanobenzotrifluoride327-74-262 % similar 3,4-Difluorobenzonitrile64248-62-060 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-157 % similar 4-Methoxy-3-trifluoromethylbenzonitrile261951-87-557 % 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 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-1 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7

Elsewhere

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