ChemSpider 2D Image | N-[2-(4-Cyanophenoxy)ethyl]-N-(2-{7-[3-(trifluoromethyl)benzyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)methanesulfonamide | C26H31F3N4O4S

N-[2-(4-Cyanophenoxy)ethyl]-N-(2-{7-[3-(trifluoromethyl)benzyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)methanesulfonamide

  • Molecular FormulaC26H31F3N4O4S
  • Average mass552.609 Da
  • Monoisotopic mass552.201782 Da
  • ChemSpider ID9723278

More details:

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

Methanesulfonamide, N-[2-(4-cyanophenoxy)ethyl]-N-[2-[7-[[3-(trifluoromethyl)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl]ethyl]- [ACD/Index Name]
N-[2-(4-Cyanophenoxy)ethyl]-N-(2-{7-[3-(trifluoromethyl)benzyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)methanesulfonamide [ACD/IUPAC Name]
N-[2-(4-Cyanophénoxy)éthyl]-N-(2-{7-[3-(trifluorométhyl)benzyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}éthyl)méthanesulfonamide [French] [ACD/IUPAC Name]
N-[2-(4-Cyanphenoxy)ethyl]-N-(2-{7-[3-(trifluormethyl)benzyl]-9-oxa-3,7-diazabicyclo[3.3.1]non-3-yl}ethyl)methansulfonamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 654.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.5±34.3 °C
Index of Refraction: 1.598
Molar Refractivity: 136.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 8.91
ACD/KOC (pH 5.5): 68.82
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 157.36
ACD/KOC (pH 7.4): 1215.42
Polar Surface Area: 94 Å2
Polarizability: 54.1±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 399.6±5.0 cm3

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