ChemSpider 2D Image | (6aR,9aS)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(1H)-one | C19H18F3N5O

(6aR,9aS)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(1H)-one

  • Molecular FormulaC19H18F3N5O
  • Average mass389.374 Da
  • Monoisotopic mass389.146332 Da
  • ChemSpider ID26377910
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6aR,9aS)-5-Methyl-2-[4-(trifluormethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(1H)-on [German] [ACD/IUPAC Name]
(6aR,9aS)-5-Methyl-2-[4-(trifluoromethyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(1H)-one [ACD/IUPAC Name]
(6aR,9aS)-5-Méthyl-2-[4-(trifluorométhyl)benzyl]-5,6a,7,8,9,9a-hexahydrocyclopenta[4,5]imidazo[2,1-b]purin-4(1H)-one [French] [ACD/IUPAC Name]
Cyclopent[4,5]imidazo[2,1-b]purin-4(3H)-one, 5,6a,7,8,9,9a-hexahydro-5-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-, (6aR,9aS)- [ACD/Index Name]
167298-74-0 [RN]
SCH-51866

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 600.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.59
ACD/KOC (pH 5.5): 200.91
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.60
ACD/KOC (pH 7.4): 201.11
Polar Surface Area: 65 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 241.9±7.0 cm3

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