ChemSpider 2D Image | (4aR,8aS)-1-[2-(3-Fluorophenyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one | C25H26F4N2O2

(4aR,8aS)-1-[2-(3-Fluorophenyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one

  • Molecular FormulaC25H26F4N2O2
  • Average mass462.480 Da
  • Monoisotopic mass462.193054 Da
  • ChemSpider ID22860953

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4aR,8aS)-1-[2-(3-Fluorophenyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one [ACD/IUPAC Name]
(4aR,8aS)-1-[2-(3-Fluorophényl)éthyl]-6-{2-[3-(trifluorométhyl)phényl]acétyl}octahydro-1,6-naphtyridin-2(1H)-one [French] [ACD/IUPAC Name]
(4aR,8aS)-1-[2-(3-Fluorphenyl)ethyl]-6-{[3-(trifluormethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-on [German] [ACD/IUPAC Name]
1,6-Naphthyridin-2(1H)-one, 1-[2-(3-fluorophenyl)ethyl]octahydro-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-, (4aR,8aS)- [ACD/Index Name]
(4aR*,8aS*)-1-[2-(3-fluorophenyl)ethyl]-6-{[3-(trifluoromethyl)phenyl]acetyl}octahydro-1,6-naphthyridin-2(1H)-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 316.5±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2088.90
ACD/KOC (pH 5.5): 8279.30
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2088.91
ACD/KOC (pH 7.4): 8279.33
Polar Surface Area: 41 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 365.0±3.0 cm3

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