2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile

C9H5F4NCAS 239087-11-7203.14 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

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
239087-11-7
SMILES
N#CCc1ccc(C(F)(F)F)cc1F
InChIKey
ZLGSJWMEAQTLFY-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4N/c10-8-5-7(9(11,12)13)2-1-6(8)3-4-14/h1-2,5H,3H2

Weigh it out

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

Names and synonyms

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

Work with 2-Fluoro-4-(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

2,5-Bis(trifluoromethyl)phenylacetonitrile302911-99-566 % similar 2-Bromo-4-(trifluoromethyl)phenylacetonitrile474024-36-765 % similar 2-Chloro-5-(trifluoromethyl)benzeneacetonitrile22902-88-161 % similar 2,4-Difluorophenylacetonitrile656-35-960 % similar 2-Fluoro-4-(trifluoromethyl)benzyl alcohol197239-49-958 % similar 2-Fluoro-4-(trifluoromethyl)benzylamine239087-05-958 % similar 1-(Bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene239087-07-158 % similar 2-(4-Bromo-2-fluorophenyl)acetonitrile114897-91-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)phenylacetonitrile179946-34-0 2-Fluoro-5-(trifluoromethyl)phenylacetonitrile220227-59-8 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-6 2-Fluoro-3-(trifluoromethyl)benzeneacetonitrile239087-10-6 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile239087-12-8 5-Fluoro-2-(trifluoromethyl)phenylacetonitrile242812-09-5 4-Fluoro-2-(trifluoromethyl)phenylacetonitrile80141-94-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook