ChemSpider 2D Image | 1-(1-Acetyl-5-benzyl-11,12-difluoro-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl)-4-(1H-1,2,4-triazol-1-yl)-1-butanone | C27H32F2N6O2

1-(1-Acetyl-5-benzyl-11,12-difluoro-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl)-4-(1H-1,2,4-triazol-1-yl)-1-butanone

  • Molecular FormulaC27H32F2N6O2
  • Average mass510.579 Da
  • Monoisotopic mass510.255493 Da
  • ChemSpider ID80804172

More details:

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

1-(1-Acetyl-5-benzyl-11,12-difluor-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl)-4-(1H-1,2,4-triazol-1-yl)-1-butanon [German] [ACD/IUPAC Name]
1-(1-Acetyl-5-benzyl-11,12-difluoro-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundecin-8-yl)-4-(1H-1,2,4-triazol-1-yl)-1-butanone [ACD/IUPAC Name]
1-(1-Acétyl-5-benzyl-11,12-difluoro-1,2,3,4,5,6,7,9-octahydro-8H-1,5,8-benzotriazacycloundécin-8-yl)-4-(1H-1,2,4-triazol-1-yl)-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[1-acetyl-11,12-difluoro-1,2,3,4,5,6,7,9-octahydro-5-(phenylmethyl)-8H-1,5,8-benzotriazacycloundecin-8-yl]-4-(1H-1,2,4-triazol-1-yl)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 752.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 408.8±35.7 °C
Index of Refraction: 1.608
Molar Refractivity: 140.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.36
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 8.53
ACD/KOC (pH 7.4): 115.21
Polar Surface Area: 75 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 404.7±7.0 cm3

Click to predict properties on the Chemicalize site


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