ChemSpider 2D Image | 3-Methyl-1-{9-[3-(trifluoromethyl)benzoyl]-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}-1-butanone | C27H33F3N2O2

3-Methyl-1-{9-[3-(trifluoromethyl)benzoyl]-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}-1-butanone

  • Molecular FormulaC27H33F3N2O2
  • Average mass474.558 Da
  • Monoisotopic mass474.249420 Da
  • ChemSpider ID80804665

More details:

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

1-Butanone, 3-methyl-1-[3,4,5,6,7,8,9,10-octahydro-9-[3-(trifluoromethyl)benzoyl]-1,9-benzodiazacyclododecin-1(2H)-yl]- [ACD/Index Name]
3-Methyl-1-{9-[3-(trifluormethyl)benzoyl]-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}-1-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-{9-[3-(trifluoromethyl)benzoyl]-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododecin-1(2H)-yl}-1-butanone [ACD/IUPAC Name]
3-Méthyl-1-{9-[3-(trifluorométhyl)benzoyl]-3,4,5,6,7,8,9,10-octahydro-1,9-benzodiazacyclododécin-1(2H)-yl}-1-butanone [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 624.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.4±31.5 °C
Index of Refraction: 1.518
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.30
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17798.28
ACD/KOC (pH 5.5): 38371.24
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17798.52
ACD/KOC (pH 7.4): 38371.75
Polar Surface Area: 41 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 416.5±3.0 cm3

Click to predict properties on the Chemicalize site


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