ChemSpider 2D Image | 2-Methyl-4-{[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone | C26H25F3N4O3

2-Methyl-4-{[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone

  • Molecular FormulaC26H25F3N4O3
  • Average mass498.497 Da
  • Monoisotopic mass498.187866 Da
  • ChemSpider ID22868430

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1(2H)-Phthalazinone, 2-methyl-4-[[(4aR,8aS)-octahydro-6-[4-(trifluoromethyl)benzoyl]-1,6-naphthyridin-1(2H)-yl]carbonyl]- [ACD/Index Name]
2-Methyl-4-{[(4aR,8aS)-6-[4-(trifluormethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
2-Methyl-4-{[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone [ACD/IUPAC Name]
2-Méthyl-4-{[(4aR,8aS)-6-[4-(trifluorométhyl)benzoyl]octahydro-1,6-naphtyridin-1(2H)-yl]carbonyl}-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
2-methyl-4-{[(4aR*,8aS*)-6-[4-(trifluoromethyl)benzoyl]octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}-1(2H)-phthalazinone

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

Density: 1.4±0.1 g/cm3
Boiling Point: 635.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 127.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.25
ACD/KOC (pH 5.5): 774.34
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.25
ACD/KOC (pH 7.4): 774.34
Polar Surface Area: 73 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 350.2±7.0 cm3

Click to predict properties on the Chemicalize site


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