ChemSpider 2D Image | (4aS,14aR)-2-(Cyclopentylmethyl)-9-(trifluoromethyl)-1,3,4,4a,5,13,14,14a-octahydro-2H-pyrido[3,4-d][1,8]benzoxazecin-6(7H)-one | C22H29F3N2O2

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

  • Molecular FormulaC22H29F3N2O2
  • Average mass410.473 Da
  • Monoisotopic mass410.218109 Da
  • ChemSpider ID67972519

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aS,14aR)-2-(Cyclopentylmethyl)-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-(Cyclopentylmethyl)-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-(Cyclopentylméthyl)-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-(cyclopentylmethyl)-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: 1.2±0.1 g/cm3
Boiling Point: 511.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 263.3±30.1 °C
Index of Refraction: 1.504
Molar Refractivity: 103.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.11
ACD/LogD (pH 5.5): 2.14
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 13.97
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 35.34
ACD/KOC (pH 7.4): 107.62
Polar Surface Area: 42 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 349.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement