ChemSpider 2D Image | (3S,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one | C23H27F3N2O2

(3S,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one

  • Molecular FormulaC23H27F3N2O2
  • Average mass420.468 Da
  • Monoisotopic mass420.202454 Da
  • ChemSpider ID23235155
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3S,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluormethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-on [German] [ACD/IUPAC Name]
(3S,4R)-1-[2-(Dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one [ACD/IUPAC Name]
(3S,4R)-1-[2-(Diméthylamino)éthyl]-4-(4-méthoxyphényl)-3-méthyl-6-(trifluorométhyl)-1,3,4,5-tétrahydro-2H-1-benzazépin-2-one [French] [ACD/IUPAC Name]
2H-1-Benzazepin-2-one, 1-[2-(dimethylamino)ethyl]-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-, (3S,4R)- [ACD/Index Name]
1-(2-Dimethylamino-ethyl)-4-(4-methoxy-phenyl)-3-methyl-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 527.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.8±30.1 °C
Index of Refraction: 1.520
Molar Refractivity: 109.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 9.90
ACD/KOC (pH 5.5): 27.40
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 312.80
ACD/KOC (pH 7.4): 865.58
Polar Surface Area: 33 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 361.1±3.0 cm3

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