Found 185 results

Search term: MF = 'C_{21}H_{20}ClF_{3}N_{2}O_{4}'
ChemSpider 2D Image | Methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2-hydroxybenzyl)-L-prolinate | C21H20ClF3N2O4

Methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2-hydroxybenzyl)-L-prolinate

  • Molecular FormulaC21H20ClF3N2O4
  • Average mass456.843 Da
  • Monoisotopic mass456.106354 Da
  • ChemSpider ID62703055

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-4-{[2-Chloro-5-(trifluorométhyl)benzoyl]amino}-1-(2-hydroxybenzyl)-L-prolinate de méthyle [French] [ACD/IUPAC Name]
L-Proline, 4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]-1-[(2-hydroxyphenyl)methyl]-, methyl ester, (4S)- [ACD/Index Name]
Methyl (4S)-4-{[2-chloro-5-(trifluoromethyl)benzoyl]amino}-1-(2-hydroxybenzyl)-L-prolinate [ACD/IUPAC Name]
Methyl-(4S)-4-{[2-chlor-5-(trifluormethyl)benzoyl]amino}-1-(2-hydroxybenzyl)-L-prolinat [German] [ACD/IUPAC 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: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 274.1±30.1 °C
Index of Refraction: 1.594
Molar Refractivity: 107.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.45
ACD/BCF (pH 5.5): 28.11
ACD/KOC (pH 5.5): 229.45
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 154.36
ACD/KOC (pH 7.4): 1260.03
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 316.1±5.0 cm3

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