chempirical

4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile

C9H5F4NCAS 80141-94-2203.14 g/mol

Open in Covalent MOL file
NFFFF
Alkyl halideAryl halideNitrile

Properties

Molecular formula
C9H5F4N
Molar mass
203.14 g/mol
Exact mass
203.0358 Da
logP
2.91Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
80141-94-2
SMILES
N#CCc1ccc(F)cc1C(F)(F)F
InChIKey
YTIAVOXEDRIPNR-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4N/c10-7-2-1-6(3-4-14)8(5-7)9(11,12)13/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

3 names
  • Benzeneacetonitrile, 4-fluoro-2-(trifluoromethyl)-
  • (4-Fluoro-2-trifluoromethylphenyl)acetonitrile
  • 2-[4-Fluoro-2-(trifluoromethyl)phenyl]acetonitrile

Work with 4-Fluoro-2-(trifluoromethyl)benzeneacetonitrile

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-(Trifluoromethyl)benzeneacetonitrile3038-47-964 % similar 2,4-Difluorophenylacetonitrile656-35-960 % similar 2,5-Difluorobenzeneacetonitrile69584-87-856 % similar 4-Fluoro-2-(trifluoromethyl)phenol130047-19-750 % similar 4-Fluoro-2-(trifluoromethyl)benzeneacetic acid195447-80-450 % similar 5-Fluoro-2-(trifluoromethyl)benzenemethanamine231291-14-850 % similar 5-Fluoro-2-(trifluoromethyl)benzenemethanol238742-82-050 % similar 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-750 % similar

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

Same formula

4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-6 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-7

Elsewhere

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