ChemSpider 2D Image | 1-(2-Bromophenyl)-3-{(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}urea | C17H16BrF3N4O

1-(2-Bromophenyl)-3-{(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}urea

  • Molecular FormulaC17H16BrF3N4O
  • Average mass429.234 Da
  • Monoisotopic mass428.045959 Da
  • ChemSpider ID23271368

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-(2-Bromophenyl)-3-{(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl}urea [ACD/IUPAC Name]
1-(2-Bromophényl)-3-{(3R)-1-[4-(trifluorométhyl)-2-pyridinyl]-3-pyrrolidinyl}urée [French] [ACD/IUPAC Name]
1-(2-bromophenyl)-3-{(3R)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}urea
1-(2-Bromphenyl)-3-{(3R)-1-[4-(trifluormethyl)-2-pyridinyl]-3-pyrrolidinyl}harnstoff [German] [ACD/IUPAC Name]
Urea, N-(2-bromophenyl)-N'-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]-3-pyrrolidinyl]- [ACD/Index Name]
(R)-1-(2-bromophenyl)-3-(1-(4-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-yl)urea
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL377868/
pyrrolidine urea analogue, 14

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

Density: 1.6±0.1 g/cm3
Boiling Point: 513.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.4±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 94.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 408.89
ACD/KOC (pH 5.5): 2486.75
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.29
ACD/KOC (pH 7.4): 2811.48
Polar Surface Area: 57 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 269.6±5.0 cm3

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