ChemSpider 2D Image | 3-(1-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl}-3-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine | C19H22ClF3N4O2S

3-(1-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl}-3-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

  • Molecular FormulaC19H22ClF3N4O2S
  • Average mass462.917 Da
  • Monoisotopic mass462.110413 Da
  • ChemSpider ID48185835

More details:

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

3-(1-{[2-Chlor-5-(trifluormethyl)phenyl]sulfonyl}-3-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin [German] [ACD/IUPAC Name]
3-(1-{[2-Chloro-5-(trifluoromethyl)phenyl]sulfonyl}-3-piperidinyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine [ACD/IUPAC Name]
3-(1-{[2-Chloro-5-(trifluorométhyl)phényl]sulfonyl}-3-pipéridinyl)-6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépine [French] [ACD/IUPAC Name]
5H-1,2,4-Triazolo[4,3-a]azepine, 3-[1-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl]-3-piperidinyl]-6,7,8,9-tetrahydro- [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: 610.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 322.7±34.3 °C
Index of Refraction: 1.646
Molar Refractivity: 108.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 446.88
ACD/KOC (pH 5.5): 2736.00
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 452.25
ACD/KOC (pH 7.4): 2768.89
Polar Surface Area: 76 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 298.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement