ChemSpider 2D Image | 1-(1-Pyrrolidinyl)-2-[4-({1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepan-1-yl]ethanone | C21H25F3N6O2

1-(1-Pyrrolidinyl)-2-[4-({1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepan-1-yl]ethanone

  • Molecular FormulaC21H25F3N6O2
  • Average mass450.457 Da
  • Monoisotopic mass450.199097 Da
  • ChemSpider ID48158766

More details:

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

1-(1-Pyrrolidinyl)-2-[4-({1-[2-(trifluormethyl)phenyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepan-1-yl]ethanon [German] [ACD/IUPAC Name]
1-(1-Pyrrolidinyl)-2-[4-({1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazepan-1-yl]ethanone [ACD/IUPAC Name]
1-(1-Pyrrolidinyl)-2-[4-({1-[2-(trifluorométhyl)phényl]-1H-1,2,3-triazol-4-yl}carbonyl)-1,4-diazépan-1-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[hexahydro-4-[[1-[2-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-4-yl]carbonyl]-1H-1,4-diazepin-1-yl]-1-(1-pyrrolidinyl)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 628.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 112.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.14
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 63.29
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.04
Polar Surface Area: 75 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 317.5±7.0 cm3

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