ChemSpider 2D Image | 3-Methyl-1-{10-[3-(trifluoromethyl)benzoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,10-benzodiazacyclotridecin-1-yl}-1-butanone | C28H35F3N2O2

3-Methyl-1-{10-[3-(trifluoromethyl)benzoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,10-benzodiazacyclotridecin-1-yl}-1-butanone

  • Molecular FormulaC28H35F3N2O2
  • Average mass488.585 Da
  • Monoisotopic mass488.265076 Da
  • ChemSpider ID80812737

More details:

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

1-Butanone, 1-[2,3,4,5,6,7,8,9,10,11-decahydro-10-[3-(trifluoromethyl)benzoyl]-1H-1,10-benzodiazacyclotridecin-1-yl]-3-methyl- [ACD/Index Name]
3-Methyl-1-{10-[3-(trifluormethyl)benzoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,10-benzodiazacyclotridecin-1-yl}-1-butanon [German] [ACD/IUPAC Name]
3-Methyl-1-{10-[3-(trifluoromethyl)benzoyl]-2,3,4,5,6,7,8,9,10,11-decahydro-1H-1,10-benzodiazacyclotridecin-1-yl}-1-butanone [ACD/IUPAC Name]
3-Méthyl-1-{10-[3-(trifluorométhyl)benzoyl]-2,3,4,5,6,7,8,9,10,11-décahydro-1H-1,10-benzodiazacyclotridécin-1-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: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.515
Molar Refractivity: 130.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.86
ACD/LogD (pH 5.5): 6.29
ACD/BCF (pH 5.5): 35670.96
ACD/KOC (pH 5.5): 63114.47
ACD/LogD (pH 7.4): 6.29
ACD/BCF (pH 7.4): 35671.43
ACD/KOC (pH 7.4): 63115.30
Polar Surface Area: 41 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 434.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement