chempirical

2,6-Difluorobenzeneacetonitrile

C8H5F2NCAS 654-01-3153.13 g/mol

Open in Covalent MOL file
NFF
Aryl halideNitrile

Properties

Molecular formula
C8H5F2N
Molar mass
153.13 g/mol
Exact mass
153.0390 Da
logP
2.03Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Identifiers

CAS number
654-01-3
SMILES
N#CCc1c(F)cccc1F
InChIKey
GVAYBGQTAADLJS-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2

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Names and synonyms

5 names
  • Benzeneacetonitrile, 2,6-difluoro-
  • Acetonitrile, (2,6-difluorophenyl)-
  • 2,6-Difluorobenzyl cyanide
  • (2,6-Difluorophenyl)acetonitrile
  • 2-(2,6-Difluorophenyl)acetonitrile

Work with 2,6-Difluorobenzeneacetonitrile

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-Chloro-6-fluorobenzeneacetonitrile75279-55-975 % similar 2,3,6-Trifluorobenzeneacetonitrile114152-21-564 % similar 2-Fluorobenzeneacetonitrile326-62-563 % similar 3-Chloro-2,6-difluorobenzeneacetonitrile261762-55-459 % similar 2,6-Dichlorobenzeneacetonitrile3215-64-354 % similar 4-[(2-Chloro-6-fluorophenyl)methoxy]benzeneacetonitrile175135-35-050 % similar 3-Fluorobenzeneacetonitrile501-00-848 % similar 2,3,4,5,6-Pentafluorobenzeneacetonitrile653-30-548 % similar

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

Same formula

2,5-Difluoro-4-methylbenzonitrile1003708-66-4 3,5-Difluorophenylacetonitrile122376-76-5 2,3-Difluorobenzeneacetonitrile145689-34-5 5,6-Difluoro-1H-indole169674-01-5 4,5-Difluoro-1H-indole247564-63-2 2,4-Difluorophenylacetonitrile656-35-9 3,4-Difluorobenzeneacetonitrile658-99-1 2,5-Difluorobenzeneacetonitrile69584-87-8

Elsewhere

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