ChemSpider 2D Image | 2-[(2R)-2-Fluoro-3-{3-[(3-fluorobenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyl]-4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one | C21H28F2N4O2

2-[(2R)-2-Fluoro-3-{3-[(3-fluorobenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyl]-4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC21H28F2N4O2
  • Average mass406.469 Da
  • Monoisotopic mass406.218048 Da
  • ChemSpider ID76826708

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

2-[(2R)-2-Fluor-3-{3-[(3-fluorbenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyl]-4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
2-[(2R)-2-Fluoro-3-{3-[(3-fluorobenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyl]-4,5-dimethyl-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-[(2R)-2-Fluoro-3-{3-[(3-fluorobenzyl)oxy]-8-azabicyclo[3.2.1]oct-8-yl}propyl]-4,5-diméthyl-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 2-[(2R)-2-fluoro-3-[3-[(3-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]oct-8-yl]propyl]-2,4-dihydro-4,5-dimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 486.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.2±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 105.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.32
ACD/KOC (pH 7.4): 17.92
Polar Surface Area: 48 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 301.3±7.0 cm3

Click to predict properties on the Chemicalize site


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