ChemSpider 2D Image | (3,4-Difluorophenyl)(4,6,12-triazatricyclo[7.2.1.0~2,7~]dodeca-2,4,6-trien-12-yl)methanone | C16H13F2N3O

(3,4-Difluorophenyl)(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone

  • Molecular FormulaC16H13F2N3O
  • Average mass301.291 Da
  • Monoisotopic mass301.102661 Da
  • ChemSpider ID35011424

More details:

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

(3,4-Difluorophenyl)(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanone [ACD/IUPAC Name]
(3,4-Difluorophényl)(4,6,12-triazatricyclo[7.2.1.02,7]dodéca-2,4,6-trién-12-yl)méthanone [French] [ACD/IUPAC Name]
(3,4-Difluorphenyl)(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (3,4-difluorophenyl)(6,7,8,9-tetrahydro-5,8-imino-5H-cyclohepta[d]pyrimidin-10-yl)- [ACD/Index Name]
(3,4-difluorophenyl)((5R,8S)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-10-yl)methanone
12-(3,4-difluorobenzoyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
2060320-18-3 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 254.0±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.89
ACD/KOC (pH 5.5): 123.89
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.89
ACD/KOC (pH 7.4): 123.92
Polar Surface Area: 46 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 215.7±3.0 cm3

Click to predict properties on the Chemicalize site


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