ChemSpider 2D Image | (3aR,9aR)-1-Isobutyryl-3a-methyl-4-[4-(trifluoromethyl)benzyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one | C22H29F3N2O2

(3aR,9aR)-1-Isobutyryl-3a-methyl-4-[4-(trifluoromethyl)benzyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID60565647

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3aR,9aR)-1-Isobutyryl-3a-methyl-4-[4-(trifluormethyl)benzyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-on [German] [ACD/IUPAC Name]
(3aR,9aR)-1-Isobutyryl-3a-methyl-4-[4-(trifluoromethyl)benzyl]decahydro-5H-pyrrolo[3,2-b]azocin-5-one [ACD/IUPAC Name]
(3aR,9aR)-1-Isobutyryl-3a-méthyl-4-[4-(trifluorométhyl)benzyl]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-(2-methyl-1-oxopropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-, (3aR,9aR)- [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: 537.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±30.1 °C
Index of Refraction: 1.513
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 523.28
ACD/KOC (pH 5.5): 3073.78
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 523.28
ACD/KOC (pH 7.4): 3073.79
Polar Surface Area: 41 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 346.0±3.0 cm3

Click to predict properties on the Chemicalize site


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