ChemSpider 2D Image | alanine, 2-[(5-chloro-2-pyridinyl)amino]-N-(ethoxycarbonyl)-3,3,3-trifluoro-, methyl ester | C12H13ClF3N3O4

alanine, 2-[(5-chloro-2-pyridinyl)amino]-N-(ethoxycarbonyl)-3,3,3-trifluoro-, methyl ester

  • Molecular FormulaC12H13ClF3N3O4
  • Average mass355.698 Da
  • Monoisotopic mass355.054657 Da
  • ChemSpider ID21665271

More details:

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

alanine, 2-[(5-chloro-2-pyridinyl)amino]-N-(ethoxycarbonyl)-3,3,3-trifluoro-, methyl ester
2-(5-Chloro-pyridin-2-ylamino)-2-ethoxycarbonylamino-3,3,3-trifluoro-propionic acid methyl ester
methyl 2-[(5-chloro(2-pyridyl))amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
methyl 2-[(5-chloropyridin-2-yl)amino]-N-(ethoxycarbonyl)-3,3,3-trifluoroalaninate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 461.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±28.7 °C
Index of Refraction: 1.517
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 555.72
ACD/KOC (pH 5.5): 3206.17
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 454.03
ACD/KOC (pH 7.4): 2619.45
Polar Surface Area: 90 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 245.3±3.0 cm3

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