ChemSpider 2D Image | (3S)-N-(2-Aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino}butanamide | C21H27ClFN3O2

(3S)-N-(2-Aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino}butanamide

  • Molecular FormulaC21H27ClFN3O2
  • Average mass407.909 Da
  • Monoisotopic mass407.177582 Da
  • ChemSpider ID34949450

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S)-N-(2-Aminoethyl)-3-{[(1R)-1-(4-chlor-2-fluor-3-phenoxyphenyl)propyl]amino}butanamid [German] [ACD/IUPAC Name]
(3S)-N-(2-Aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino}butanamide [ACD/IUPAC Name]
(3S)-N-(2-Aminoéthyl)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phénoxyphényl)propyl]amino}butanamide [French] [ACD/IUPAC Name]
Butanamide, N-(2-aminoethyl)-3-[[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino]-, (3S)- [ACD/Index Name]
(3S)-N-(2-aminoethyl)-3-{[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]amino}butanamide, 6
1401839-28-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 532.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.6±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): -0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 4.45
ACD/KOC (pH 7.4): 38.38
Polar Surface Area: 76 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 344.1±3.0 cm3

Click to predict properties on the Chemicalize site


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