chempirical

3-(3-Fluorophenyl)-3-oxopropanenitrile

C9H6FNOCAS 21667-61-8163.15 g/mol

Open in Covalent MOL file
FON
Aryl halideKetoneNitrile

Properties

Molecular formula
C9H6FNO
Molar mass
163.15 g/mol
Exact mass
163.0433 Da
logP
1.92Crippen estimate
Polar surface area
40.9 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
21667-61-8
SMILES
C1=CC(=CC(=C1)F)C(=O)CC#N
InChIKey
UNGFCWRGMBVFAS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2

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Names and synonyms

1 names
  • 3-Fluorobenzoylacetonitrile

Work with 3-(3-Fluorophenyl)-3-oxopropanenitrile

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-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-967 % similar Benzoylacetonitrile614-16-466 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-865 % similar 3-(Trifluoromethyl)benzoylacetonitrile27328-86-564 % similar 3-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-760 % similar 2-Chloro-β-oxobenzenepropanenitrile40018-25-553 % similar 3-Fluorobenzophenone345-69-750 % similar 3,3′-Difluorobenzophenone345-70-050 % similar

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

Same formula

5-(4-Fluorophenyl)oxazole128101-19-9 5-Fluoro-1H-indole-3-carbaldehyde2338-71-8 6-Fluoroindole-3-carboxaldehyde2795-41-7 3-(2-Fluorophenyl)-3-oxopropionitrile31915-26-1 5-Fluoro-8-quinolinol387-97-3 6-Fluoroquinolin-4-ol391-78-6 4-Fluoro-β-oxobenzenepropanenitrile4640-67-9

Elsewhere

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