ChemSpider 2D Image | (3R,8aR)-2-[3,5-Bis(trifluoromethyl)benzoyl]-3-methylhexahydropyrrolo[1,2-a]pyrazin-4(1H)-one | C17H16F6N2O2

(3R,8aR)-2-[3,5-Bis(trifluoromethyl)benzoyl]-3-methylhexahydropyrrolo[1,2-a]pyrazin-4(1H)-one

  • Molecular FormulaC17H16F6N2O2
  • Average mass394.312 Da
  • Monoisotopic mass394.111603 Da
  • ChemSpider ID71278801

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,8aR)-2-[3,5-Bis(trifluormethyl)benzoyl]-3-methylhexahydropyrrolo[1,2-a]pyrazin-4(1H)-on [German] [ACD/IUPAC Name]
(3R,8aR)-2-[3,5-Bis(trifluoromethyl)benzoyl]-3-methylhexahydropyrrolo[1,2-a]pyrazin-4(1H)-one [ACD/IUPAC Name]
(3R,8aR)-2-[3,5-Bis(trifluorométhyl)benzoyl]-3-méthylhexahydropyrrolo[1,2-a]pyrazin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazin-4(1H)-one, 2-[3,5-bis(trifluoromethyl)benzoyl]hexahydro-3-methyl-, (3R,8aR)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 449.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.8±3.0 kJ/mol
Flash Point: 225.6±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.06
ACD/KOC (pH 5.5): 1020.04
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.06
ACD/KOC (pH 7.4): 1020.04
Polar Surface Area: 41 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 270.8±5.0 cm3

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