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

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation92.9% of notifiers
H319 Causes serious eye irritation92.9% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation92.9% of notifiers

Aggregated from 14 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Similar compounds

4-Oxo-1-phenylcyclohexanecarbonitrile25115-74-674 % similar 1-Phenylcyclopropanecarbonitrile935-44-446 % similar 1-(4-Bromophenyl)cyclopropanecarbonitrile124276-67-145 % similar 1-Phenylcyclopentanecarbonitrile77-57-643 % similar 1-(4-Chlorophenyl)cyclobutanecarbonitrile28049-61-843 % similar 1,2-Bis(4-fluorophenyl)-1,2-ethanedione579-39-540 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-938 % similar 4-Fluorobenzenepentanoic acid24484-22-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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