ChemSpider 2D Image | 2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine | C21H16F3N5O3S

2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine

  • Molecular FormulaC21H16F3N5O3S
  • Average mass475.444 Da
  • Monoisotopic mass475.092590 Da
  • ChemSpider ID31126614

More details:






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

1-Cyan-2-(4-pyridinyl)-3-(4-{[3-(trifluormethoxy)phenyl]sulfonyl}benzyl)guanidin [German] [ACD/IUPAC Name]
1-Cyano-2-(4-pyridinyl)-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine [ACD/IUPAC Name]
1-Cyano-2-(4-pyridinyl)-3-(4-{[3-(trifluorométhoxy)phényl]sulfonyl}benzyl)guanidine [French] [ACD/IUPAC Name]
2-Cyano-1-Pyridin-4-Yl-3-(4-{[3-(Trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine
Guanidine, N''-cyano-N-4-pyridinyl-N'-[[4-[[3-(trifluoromethoxy)phenyl]sulfonyl]phenyl]methyl]- [ACD/Index Name]
10.1016/j.bmcl.2013.11.006

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 613.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 324.7±34.3 °C
Index of Refraction: 1.602
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 87.23
ACD/KOC (pH 5.5): 753.11
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.06
ACD/KOC (pH 7.4): 1157.42
Polar Surface Area: 125 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 341.2±7.0 cm3

Click to predict properties on the Chemicalize site