ChemSpider 2D Image | (1R,8R)-11-(Trifluoromethyl)-15-{[3-(trifluoromethyl)phenyl]sulfonyl}-4,5,15-triazatetracyclo[6.6.1.0~2,6~.0~9,14~]pentadeca-2,5,9,11,13-pentaene | C20H13F6N3O2S

(1R,8R)-11-(Trifluoromethyl)-15-{[3-(trifluoromethyl)phenyl]sulfonyl}-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2,5,9,11,13-pentaene

  • Molecular FormulaC20H13F6N3O2S
  • Average mass473.392 Da
  • Monoisotopic mass473.063263 Da
  • ChemSpider ID30812340

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,8R)-11-(Trifluormethyl)-15-{[3-(trifluormethyl)phenyl]sulfonyl}-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2,5,9,11,13-pentaen [German] [ACD/IUPAC Name]
(1R,8R)-11-(Trifluoromethyl)-15-{[3-(trifluoromethyl)phenyl]sulfonyl}-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2,5,9,11,13-pentaene [ACD/IUPAC Name]
(1R,8R)-11-(Trifluorométhyl)-15-{[3-(trifluorométhyl)phényl]sulfonyl}-4,5,15-triazatétracyclo[6.6.1.02,6.09,14]pentadéca-2,5,9,11,13-pentaène [French] [ACD/IUPAC Name]
4,9-Iminobenzo[4,5]cyclohepta[1,2-c]pyrazole, 2,4,9,10-tetrahydro-7-(trifluoromethyl)-11-[[3-(trifluoromethyl)phenyl]sulfonyl]-, (4R,9R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 554.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 288.9±32.9 °C
Index of Refraction: 1.585
Molar Refractivity: 100.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1545.57
ACD/KOC (pH 5.5): 6671.97
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1546.73
ACD/KOC (pH 7.4): 6676.96
Polar Surface Area: 74 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 299.5±3.0 cm3

Click to predict properties on the Chemicalize site


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