chempirical

3,5-Bis(trifluoromethyl)benzeneacetonitrile

C10H5F6NCAS 85068-32-2253.15 g/mol

Open in Covalent MOL file
NFFFFFF
Alkyl halideNitrile

Properties

Molecular formula
C10H5F6N
Molar mass
253.15 g/mol
Exact mass
253.0326 Da
logP
3.79Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
85068-32-2
SMILES
N#CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
YXGWYBUKRTYHJM-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2

Weigh it out

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

Names and synonyms

5 names
  • Benzeneacetonitrile, 3,5-bis(trifluoromethyl)-
  • [3,5-Bis(trifluoromethyl)phenyl]acetonitrile
  • 1-(Cyanomethyl)-3,5-bis(trifluoromethyl)benzene
  • 2-(3,5-Bis(trifluoromethyl)phenyl)acetonitrile
  • 1-Cyanomethyl-3,5-di(trifluoromethyl)benzene

Work with 3,5-Bis(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

[3-(Trifluoromethyl)phenyl]acetonitrile2338-76-368 % similar 4-(Trifluoromethyl)benzeneacetonitrile2338-75-266 % similar 3,5-Bis(trifluoromethyl)benzyl chloride75462-59-855 % similar 3,5-Difluorophenylacetonitrile122376-76-550 % similar 4-Fluoro-3-(trifluoromethyl)benzeneacetonitrile220239-65-650 % similar 2-Fluoro-4-(trifluoromethyl)benzeneacetonitrile239087-11-750 % similar 3,5-Bis(trifluoromethyl)benzonitrile27126-93-850 % similar 3,5-Bis(trifluoromethyl)benzyl bromide32247-96-450 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook