4-(Trifluoromethyl)cyclohexanone

C₇H₉F₃OCAS 75091-99-5166.14 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₇H₉F₃O
Molar mass: 166.14 g/mol
Exact mass: 166.0605 Da
logP: 2.31Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Warning

H226 Flammable liquid and vapor13.3% of notifiers
H315 Causes skin irritation13.3% of notifiers
H319 Causes serious eye irritation13.3% of notifiers
H335 May cause respiratory irritation13.3% of notifiers
H400 Very toxic to aquatic life86.7% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

75091-99-5

SMILES

C1CC(=O)CCC1C(F)(F)F

InChIKey

IPQDZFUZVJKAKZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H9F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h5H,1-4H2

Weigh it out

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

Work with 4-(Trifluoromethyl)cyclohexanone

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-tert-Butylcyclohexanone98-53-354 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid133261-33-347 % similar 4-tert-Amylcyclohexanone16587-71-647 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-047 % similar 4-Oxo-cyclohexanecarboxaldehyde96184-81-544 % similar 4-Hydroxycyclohexanone13482-22-942 % similar 4,4-Difluorocyclohexanone22515-18-042 % similar 4-Methylcyclohexanone589-92-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Trifluoromethyl)cyclohexanone585-36-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook