4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide

C₁₆H₁₉F₂NO₂CAS 376348-78-6295.33 g/mol

Properties

Molecular formula: C₁₆H₁₉F₂NO₂
Molar mass: 295.33 g/mol
Exact mass: 295.1384 Da
Melting point: 119 °C
logP: 4.10Crippen estimate
Polar surface area: 49.7 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 5
Stereocentres: Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 30 ECHA notifiers. Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

376348-78-6

SMILES

O=CC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1

InChIKey

FCEMFOOGKQYYIR-AWEZNQCLSA-N

InChI

InChI=1S/C16H19F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,19,21)/t14-/m0/s1

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Names and synonyms

3 names

Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-oxo-1-phenylpropyl]-
4,4-Difluorocyclohexanecarboxylic acid N-((1S)-3-oxo-1-phenylpropyl)amide
(s)-4,4-Difluoro-n-(3-oxo-1-phenylpropyl)cyclohexanecarboxamide

Work with 4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide

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

4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide376348-77-569 % similar Maraviroc376348-65-145 % similar 4,4-Difluorocyclohexanecarboxylic acid122665-97-835 % similar (-)-4-Phenyl-2-oxazolidinone90319-52-133 % similar (S)-(+)-4-Phenyl-2-oxazolidinone99395-88-733 % similar Nateglinide105816-04-431 % similar (S)-tert-Butyl 3-oxo-1-phenylpropylcarbamate135865-78-031 % similar Phenylhydantoin89-24-731 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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