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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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