3-(Trifluoromethyl)cyclohexanone

C₇H₉F₃OCAS 585-36-4166.14 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 vapor14.9% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction87.2% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 47 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, P272, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

585-36-4

SMILES

C1CC(CC(=O)C1)C(F)(F)F

InChIKey

YHADNJOEQWBXAR-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-(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

(RS)-3-Methylcyclohexanone591-24-245 % similar Ethyl 3-oxocyclohexanecarboxylate33668-25-639 % similar (±)-Muscone541-91-338 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid133261-33-337 % similar 4-(Trifluoromethyl)cyclohexanecarboxylic acid95233-30-037 % similar 3-(Trifluoromethyl)piperidine768-31-036 % similar Cyclobutanone1191-95-335 % similar Cyclopentanone120-92-335 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethyl)cyclohexanone75091-99-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook