ChemSpider 2D Image | Isopropyl 6-{acetyl[3,5-bis(trifluoromethyl)benzyl]amino}-8-(trifluoromethyl)-3,4,5,6-tetrahydro-1-benzazocine-1(2H)-carboxylate | C27H27F9N2O3

Isopropyl 6-{acetyl[3,5-bis(trifluoromethyl)benzyl]amino}-8-(trifluoromethyl)-3,4,5,6-tetrahydro-1-benzazocine-1(2H)-carboxylate

  • Molecular FormulaC27H27F9N2O3
  • Average mass598.500 Da
  • Monoisotopic mass598.187805 Da
  • ChemSpider ID9494328

More details:

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

1-Benzazocine-1(2H)-carboxylic acid, 6-[acetyl[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3,4,5,6-tetrahydro-8-(trifluoromethyl)-, 1-methylethyl ester [ACD/Index Name]
6-{Acétyl[3,5-bis(trifluorométhyl)benzyl]amino}-8-(trifluorométhyl)-3,4,5,6-tétrahydro-1-benzazocine-1(2H)-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
Isopropyl 6-{acetyl[3,5-bis(trifluoromethyl)benzyl]amino}-8-(trifluoromethyl)-3,4,5,6-tetrahydro-1-benzazocine-1(2H)-carboxylate [ACD/IUPAC Name]
Isopropyl-6-{acetyl[3,5-bis(trifluormethyl)benzyl]amino}-8-(trifluormethyl)-3,4,5,6-tetrahydro-1-benzazocin-1(2H)-carboxylat [German] [ACD/IUPAC 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: 530.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 274.9±30.1 °C
Index of Refraction: 1.511
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.93
ACD/BCF (pH 5.5): 109256.05
ACD/KOC (pH 5.5): 140636.48
ACD/LogD (pH 7.4): 6.93
ACD/BCF (pH 7.4): 109256.05
ACD/KOC (pH 7.4): 140636.48
Polar Surface Area: 50 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 432.5±5.0 cm3

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