chempirical

2,3,4,5,6-Pentafluorobenzeneacetonitrile

C8H2F5NCAS 653-30-5207.10 g/mol

Open in Covalent MOL file
NFFFFF
Aryl halideNitrile

Properties

Molecular formula
C8H2F5N
Molar mass
207.10 g/mol
Exact mass
207.0107 Da
Boiling point
107–111 °C (at 17 Torr)
logP
2.45Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
653-30-5
SMILES
N#CCc1c(F)c(F)c(F)c(F)c1F
InChIKey
YDNOJUAQBFXZCR-UHFFFAOYSA-N
InChI
InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2

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

Names and synonyms

10 names
  • Benzeneacetonitrile, 2,3,4,5,6-pentafluoro-
  • Acetonitrile, (pentafluorophenyl)-
  • (Pentafluorophenyl)acetonitrile
  • Pentafluorobenzyl cyanide
  • 2,3,4,5,6-Pentafluorophenylacetonitrile
  • NSC 612875
  • 2,3,4,5,6-Pentafluoro-1-(cyanomethyl)benzene
  • 2-(Perfluorophenyl)acetonitrile
  • 2-(2,3,4,5,6-Pentafluorophenyl)acetonitrile
  • 2-(Pentafluorophenyl)acetonitrile

Work with 2,3,4,5,6-Pentafluorobenzeneacetonitrile

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

2,3,6-Trifluorobenzeneacetonitrile114152-21-556 % similar 2,6-Difluorobenzeneacetonitrile654-01-348 % similar 3-Chloro-2,6-difluorobenzeneacetonitrile261762-55-447 % similar 2,3-Difluorobenzeneacetonitrile145689-34-542 % similar 2-Chloro-6-fluorobenzeneacetonitrile75279-55-941 % similar 3,5-Difluorophenylacetonitrile122376-76-539 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-339 % similar 4-Fluorobenzeneacetonitrile459-22-339 % similar

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

Elsewhere

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