ChemSpider 2D Image | (4aS,14aR)-2-(1,3-Benzodioxol-5-ylcarbonyl)-9-(trifluoromethyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazecin-6(7H)-one | C24H23F3N2O5

(4aS,14aR)-2-(1,3-Benzodioxol-5-ylcarbonyl)-9-(trifluoromethyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazecin-6(7H)-one

  • Molecular FormulaC24H23F3N2O5
  • Average mass476.445 Da
  • Monoisotopic mass476.155914 Da
  • ChemSpider ID67972487

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,14aR)-2-(1,3-Benzodioxol-5-ylcarbonyl)-9-(trifluormethyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazecin-6(7H)-on [German] [ACD/IUPAC Name]
(4aS,14aR)-2-(1,3-Benzodioxol-5-ylcarbonyl)-9-(trifluoromethyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazecin-6(7H)-one [ACD/IUPAC Name]
(4aS,14aR)-2-(1,3-Benzodioxol-5-ylcarbonyl)-9-(trifluorométhyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazécin-6(7H)-one [French] [ACD/IUPAC Name]
2H-Pyrido[3,4-d][1,8]benzoxazecin-6(7H)-one, 2-(1,3-benzodioxol-5-ylcarbonyl)-1,3,4,4a,5,13,14,14a-octahydro-9-(trifluoromethyl)-, (4aS,14aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 343.9±31.5 °C
Index of Refraction: 1.552
Molar Refractivity: 113.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 298.18
ACD/KOC (pH 5.5): 2055.12
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 298.19
ACD/KOC (pH 7.4): 2055.19
Polar Surface Area: 77 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 355.5±3.0 cm3

Click to predict properties on the Chemicalize site


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