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

C16H21F2NO2CAS 376348-77-5297.35 g/mol

Open in Covalent MOL file
HONHOFF
AlcoholAlkyl halide

Properties

Molecular formula
C16H21F2NO2
Molar mass
297.35 g/mol
Exact mass
297.1540 Da
Melting point
119.2 °C
logP
3.89Crippen estimate
Polar surface area
52.8 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
376348-77-5
SMILES
OCC[C@H](N=C(O)C1CCC(F)(F)CC1)c1ccccc1
InChIKey
OOIJZFMUKIGIRX-AWEZNQCLSA-N
InChI
InChI=1S/C16H21F2NO2/c17-16(18)9-6-13(7-10-16)15(21)19-14(8-11-20)12-4-2-1-3-5-12/h1-5,13-14,20H,6-11H2,(H,19,21)/t14-/m0/s1

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Names and synonyms

4 names
  • Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]-
  • 4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
  • UK 453465
  • (S)-4,4-Difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide

Work with 4,4-Difluoro-N-[(1S)-3-hydroxy-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-oxo-1-phenylpropyl]cyclohexanecarboxamide376348-78-669 % similar Maraviroc376348-65-149 % similar γ-Phenylbenzenepropanol20017-67-837 % similar 4,4-Difluorocyclohexanecarboxylic acid122665-97-835 % similar γ-Aminobenzenepropanol14593-04-535 % similar (R)-3-Amino-3-phenylpropan-1-ol170564-98-435 % similar (S)-1-Phenyl-3-propanolamine82769-76-435 % similar (-)-4-Phenyl-2-oxazolidinone90319-52-135 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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