chempirical

2-Fluoro-6-(2,2,2-trifluoroethoxy)benzonitrile

C9H5F4NOCAS 119584-74-6219.14 g/mol

Open in Covalent MOL file
NFOFFF
Alkyl halideAryl halideEtherNitrile

Properties

Molecular formula
C9H5F4NO
Molar mass
219.14 g/mol
Exact mass
219.0307 Da
Melting point
83–85 °C
logP
2.64Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
119584-74-6
SMILES
N#Cc1c(F)cccc1OCC(F)(F)F
InChIKey
KPUXDDKZMLVAEI-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F4NO/c10-7-2-1-3-8(6(7)4-14)15-5-9(11,12)13/h1-3H,5H2

Weigh it out

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

Names and synonyms

1 names
  • Benzonitrile, 2-fluoro-6-(2,2,2-trifluoroethoxy)-

Work with 2-Fluoro-6-(2,2,2-trifluoroethoxy)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

2-Ethoxy-6-(2,2,2-trifluoroethoxy)benzonitrile175204-04-368 % similar 2-[(4-Chlorophenyl)methoxy]-6-fluorobenzonitrile175204-10-157 % similar 2-Fluoro-6-methoxybenzonitrile94088-46-756 % similar 2,6-Difluorobenzonitrile1897-52-553 % similar 2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-350 % similar 3-Fluoro-1,2-benzenedicarbonitrile65610-13-147 % similar 2-Chloro-6-fluorobenzonitrile668-45-146 % similar 2-Cyano-3-fluorophenol140675-43-045 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook