ChemSpider 2D Image | 1-[(1R,2R,4S)-2-Benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-(2,4-difluorophenyl)ethanone | C22H23F2NO2

1-[(1R,2R,4S)-2-Benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-(2,4-difluorophenyl)ethanone

  • Molecular FormulaC22H23F2NO2
  • Average mass371.420 Da
  • Monoisotopic mass371.169678 Da
  • ChemSpider ID84394845

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[(1R,2R,4S)-2-Benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-(2,4-difluorophenyl)ethanone [ACD/IUPAC Name]
1-[(1R,2R,4S)-2-Benzyl-2-(hydroxyméthyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-(2,4-difluorophényl)éthanone [French] [ACD/IUPAC Name]
1-[(1R,2R,4S)-2-Benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]hept-7-yl]-2-(2,4-difluorphenyl)ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(2,4-difluorophenyl)-1-[(1R,2R,4S)-2-(hydroxymethyl)-2-(phenylmethyl)-7-azabicyclo[2.2.1]hept-7-yl]- [ACD/Index Name]
{rel-(1R,2R,4S)-2-benzyl-7-[(2,4-difluorophenyl)acetyl]-7-azabicyclo[2.2.1]hept-2-yl}methanol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 531.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 275.2±27.3 °C
Index of Refraction: 1.588
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.89
ACD/KOC (pH 5.5): 1847.16
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.89
ACD/KOC (pH 7.4): 1847.16
Polar Surface Area: 41 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 292.0±3.0 cm3

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