ChemSpider 2D Image | 4-[(3aS,7aS)-3a-(Methoxymethyl)-5-(methylsulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile | C18H22F3N3O3S

4-[(3aS,7aS)-3a-(Methoxymethyl)-5-(methylsulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile

  • Molecular FormulaC18H22F3N3O3S
  • Average mass417.446 Da
  • Monoisotopic mass417.133392 Da
  • ChemSpider ID71293944

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

4-[(3aS,7aS)-3a-(Methoxymethyl)-5-(methylsulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluormethyl)benzonitril [German] [ACD/IUPAC Name]
4-[(3aS,7aS)-3a-(Methoxymethyl)-5-(methylsulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile [ACD/IUPAC Name]
4-[(3aS,7aS)-3a-(Méthoxyméthyl)-5-(méthylsulfonyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluorométhyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[(3aS,7aS)-octahydro-3a-(methoxymethyl)-5-(methylsulfonyl)-2H-pyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 546.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 284.1±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 96.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.25
ACD/KOC (pH 5.5): 630.68
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.25
ACD/KOC (pH 7.4): 630.71
Polar Surface Area: 82 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 296.5±5.0 cm3

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