ChemSpider 2D Image | (2S,3aS,9aS)-3a-Methyl-1-(tetrahydro-2H-pyran-4-yl)-2-[3-(trifluoromethyl)phenyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one | C22H29F3N2O2

(2S,3aS,9aS)-3a-Methyl-1-(tetrahydro-2H-pyran-4-yl)-2-[3-(trifluoromethyl)phenyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID60565025

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S,3aS,9aS)-3a-Methyl-1-(tetrahydro-2H-pyran-4-yl)-2-[3-(trifluormethyl)phenyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-on [German] [ACD/IUPAC Name]
(2S,3aS,9aS)-3a-Methyl-1-(tetrahydro-2H-pyran-4-yl)-2-[3-(trifluoromethyl)phenyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one [ACD/IUPAC Name]
(2S,3aS,9aS)-3a-Méthyl-1-(tétrahydro-2H-pyran-4-yl)-2-[3-(trifluorométhyl)phényl]décahydro-5H-pyrrolo[3,2-b]azocin-5-one [French] [ACD/IUPAC Name]
5H-Pyrrolo[3,2-b]azocin-5-one, decahydro-3a-methyl-1-(tetrahydro-2H-pyran-4-yl)-2-[3-(trifluoromethyl)phenyl]-, (2S,3aS,9aS)- [ACD/Index 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: 512.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 263.9±30.1 °C
Index of Refraction: 1.514
Molar Refractivity: 103.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 10.56
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 96.97
ACD/KOC (pH 7.4): 443.22
Polar Surface Area: 42 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 343.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement