ChemSpider 2D Image | [4-Methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl]{(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl}methanone | C22H21F3N6O2

[4-Methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl]{(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl}methanone

  • Molecular FormulaC22H21F3N6O2
  • Average mass458.436 Da
  • Monoisotopic mass458.167816 Da
  • ChemSpider ID58886490

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[4-Methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl]{(1R,6S)-8-[4-(trifluormethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl}methanon [German] [ACD/IUPAC Name]
[4-Methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl]{(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl}methanone [ACD/IUPAC Name]
[4-Méthoxy-2-(2H-1,2,3-triazol-2-yl)phényl]{(1R,6S)-8-[4-(trifluorométhyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl}méthanone [French] [ACD/IUPAC Name]
Methanone, [4-methoxy-2-(2H-1,2,3-triazol-2-yl)phenyl][(1R,6S)-8-[4-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[4.2.0]oct-3-yl]- [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: 681.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.8±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 114.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 10.57
ACD/KOC (pH 5.5): 114.13
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 57.93
ACD/KOC (pH 7.4): 625.35
Polar Surface Area: 76 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 51.7±7.0 dyne/cm
Molar Volume: 307.3±7.0 cm3

Click to predict properties on the Chemicalize site


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