ChemSpider 2D Image | 1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-4,4,4-trifluoro-1-butanone | C24H34F3N3O3

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-4,4,4-trifluoro-1-butanone

  • Molecular FormulaC24H34F3N3O3
  • Average mass469.540 Da
  • Monoisotopic mass469.255219 Da
  • ChemSpider ID77204963

More details:

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

1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-4,4,4-trifluor-1-butanon [German] [ACD/IUPAC Name]
1-[1-Acetyl-5-(tetrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododecin-9(2H)-yl]-4,4,4-trifluoro-1-butanone [ACD/IUPAC Name]
1-[1-Acétyl-5-(tétrahydro-2H-pyran-4-yl)-1,3,4,5,6,7,8,10-octahydro-1,5,9-benzotriazacyclododécin-9(2H)-yl]-4,4,4-trifluoro-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[1-acetyl-1,3,4,5,6,7,8,10-octahydro-5-(tetrahydro-2H-pyran-4-yl)-1,5,9-benzotriazacyclododecin-9(2H)-yl]-4,4,4-trifluoro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.3±31.5 °C
Index of Refraction: 1.505
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 6.56
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 49.95
ACD/KOC (pH 7.4): 321.45
Polar Surface Area: 53 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 398.9±3.0 cm3

Click to predict properties on the Chemicalize site


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