ChemSpider 2D Image | 1-[(1S,2S,3S,4R,5R)-4-(4-Acetyl-1-piperazinyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-yl]-3-[3-(trifluoromethyl)phenyl]urea | C20H25F3N4O5

1-[(1S,2S,3S,4R,5R)-4-(4-Acetyl-1-piperazinyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

  • Molecular FormulaC20H25F3N4O5
  • Average mass458.431 Da
  • Monoisotopic mass458.177704 Da
  • ChemSpider ID21385863

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-[(1S,2S,3S,4R,5R)-4-(4-Acetyl-1-piperazinyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-yl]-3-[3-(trifluormethyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-[(1S,2S,3S,4R,5R)-4-(4-Acetyl-1-piperazinyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-yl]-3-[3-(trifluoromethyl)phenyl]urea [ACD/IUPAC Name]
1-[(1S,2S,3S,4R,5R)-4-(4-Acétyl-1-pipérazinyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-yl]-3-[3-(trifluorométhyl)phényl]urée [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 606.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 320.8±31.5 °C
Index of Refraction: 1.595
Molar Refractivity: 106.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 7.71
ACD/KOC (pH 5.5): 133.76
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 199.62
Polar Surface Area: 103 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 311.8±5.0 cm3

Click to predict properties on the Chemicalize site


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