ChemSpider 2D Image | 6-[(3,4-Difluorophenoxy)methyl]-4-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-1,4-oxazepan-6-ol | C25H31F2NO4

6-[(3,4-Difluorophenoxy)methyl]-4-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-1,4-oxazepan-6-ol

  • Molecular FormulaC25H31F2NO4
  • Average mass447.515 Da
  • Monoisotopic mass447.222107 Da
  • ChemSpider ID68383663

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

1,4-Oxazepin-6-ol, 6-[(3,4-difluorophenoxy)methyl]hexahydro-4-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]- [ACD/Index Name]
6-[(3,4-Difluorophenoxy)methyl]-4-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-1,4-oxazepan-6-ol [ACD/IUPAC Name]
6-[(3,4-Difluorophénoxy)méthyl]-4-[(cis-1-hydroxy-4-phénylcyclohexyl)méthyl]-1,4-oxazépan-6-ol [French] [ACD/IUPAC Name]
6-[(3,4-Difluorphenoxy)methyl]-4-[(cis-1-hydroxy-4-phenylcyclohexyl)methyl]-1,4-oxazepan-6-ol [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 117.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 11.51
ACD/KOC (pH 5.5): 49.81
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 536.25
ACD/KOC (pH 7.4): 2321.50
Polar Surface Area: 62 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 359.3±3.0 cm3

Click to predict properties on the Chemicalize site


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