ChemSpider 2D Image | (3aS,5S,9aS)-2-Methyl-5-[2-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one | C17H19F3N2O

(3aS,5S,9aS)-2-Methyl-5-[2-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

  • Molecular FormulaC17H19F3N2O
  • Average mass324.341 Da
  • Monoisotopic mass324.144958 Da
  • ChemSpider ID22866549

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,5S,9aS)-2-Methyl-5-[2-(trifluormethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-on [German] [ACD/IUPAC Name]
(3aS,5S,9aS)-2-Methyl-5-[2-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one [ACD/IUPAC Name]
(3aS,5S,9aS)-2-Méthyl-5-[2-(trifluorométhyl)phényl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one [French] [ACD/IUPAC Name]
7H-Pyrrolo[3,4-g]pyrrolizin-1(2H)-one, hexahydro-2-methyl-5-[2-(trifluoromethyl)phenyl]-, (3aS,5S,9aS)- [ACD/Index Name]
(3aS*,5S*,9aS*)-2-methyl-5-[2-(trifluoromethyl)phenyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 424.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 210.6±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.12
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 14.74
ACD/KOC (pH 7.4): 158.18
Polar Surface Area: 24 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 240.7±5.0 cm3

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