ChemSpider 2D Image | 1-{(3R,3aR)-3-[3-Fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone | C21H18F4N2O4

1-{(3R,3aR)-3-[3-Fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone

  • Molecular FormulaC21H18F4N2O4
  • Average mass438.372 Da
  • Monoisotopic mass438.120270 Da
  • ChemSpider ID28517865

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{(3R,3aR)-3-[3-Fluor-4-(trifluormethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanon [German] [ACD/IUPAC Name]
1-{(3R,3aR)-3-[3-Fluoro-4-(trifluoromethoxy)phenyl]-8-methoxy-3,3a,4,5-tetrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyethanone [ACD/IUPAC Name]
1-{(3R,3aR)-3-[3-Fluoro-4-(trifluorométhoxy)phényl]-8-méthoxy-3,3a,4,5-tétrahydro-2H-benzo[g]indazol-2-yl}-2-hydroxyéthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3R,3aR)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,3a,4,5-tetrahydro-8-methoxy-2H-benz[g]indazol-2-yl]-2-hydroxy- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 531.0±60.0 °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: 274.9±32.9 °C
Index of Refraction: 1.595
Molar Refractivity: 100.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.93
ACD/KOC (pH 5.5): 1244.34
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.93
ACD/KOC (pH 7.4): 1244.34
Polar Surface Area: 71 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 43.2±7.0 dyne/cm
Molar Volume: 295.5±7.0 cm3

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