1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile

C₁₃H₁₂FNOCAS 56326-98-8217.24 g/mol

Open in Covalent MOL file

Aryl halide Ketone Nitrile

Properties

Molecular formula: C₁₃H₁₂FNO
Molar mass: 217.24 g/mol
Exact mass: 217.0903 Da
Melting point: 80–84 °C
logP: 2.73Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Identifiers

CAS number

56326-98-8

SMILES

N#CC1(c2ccc(F)cc2)CCC(=O)CC1

InChIKey

FNWWTNNFZGBMEM-UHFFFAOYSA-N

InChI

InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2

Weigh it out

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

Names and synonyms

3 names

Cyclohexanecarbonitrile, 1-(4-fluorophenyl)-4-oxo-
4-Cyano-4-(4-fluorophenyl)cyclohexanone
4-Cyano-4-(4-fluorophenyl)cyclohexan-1-one

Work with 1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile

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

Elsewhere

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