ChemSpider 2D Image | [1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-yl][4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methanone | C21H22F2N6O

[1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-yl][4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methanone

  • Molecular FormulaC21H22F2N6O
  • Average mass412.436 Da
  • Monoisotopic mass412.182312 Da
  • ChemSpider ID23056676

More details:

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

[1-(2,6-Difluorbenzyl)-1H-1,2,3-triazol-4-yl][4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methanon [German] [ACD/IUPAC Name]
[1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-yl][4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]methanone [ACD/IUPAC Name]
[1-(2,6-Difluorobenzyl)-1H-1,2,3-triazol-4-yl][4-(3-pyridinylméthyl)-1,4-diazépan-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazol-4-yl][hexahydro-4-(3-pyridinylmethyl)-1H-1,4-diazepin-1-yl]- [ACD/Index Name]
1-{[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)-1,4-diazepane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±32.9 °C
Index of Refraction: 1.644
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 25.95
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 97.00
Polar Surface Area: 67 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 306.0±7.0 cm3

Click to predict properties on the Chemicalize site


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