ChemSpider 2D Image | 4-[(1S,2S)-2-Hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile | C14H14F3NO

4-[(1S,2S)-2-Hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile

  • Molecular FormulaC14H14F3NO
  • Average mass269.262 Da
  • Monoisotopic mass269.102753 Da
  • ChemSpider ID24691527

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1076225-28-9 [RN]
4-[(1S,2S)-2-Hydroxycyclohexyl]-2-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
4-[(1S,2S)-2-Hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
4-[(1S,2S)-2-Hydroxycyclohexyl]-2-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(1S,2S)-2-hydroxycyclohexyl]-2-(trifluoromethyl)- [ACD/Index Name]
arylcyclohexanol, (+)-6a
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458506/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 174.7±27.9 °C
Index of Refraction: 1.517
Molar Refractivity: 63.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.61
ACD/KOC (pH 5.5): 1917.25
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.61
ACD/KOC (pH 7.4): 1917.25
Polar Surface Area: 44 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 210.0±5.0 cm3

Click to predict properties on the Chemicalize site


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