ChemSpider 2D Image | (1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate | C21H13F3N2O4

(1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate

  • Molecular FormulaC21H13F3N2O4
  • Average mass414.334 Da
  • Monoisotopic mass414.082733 Da
  • ChemSpider ID32821964
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl 2-{[3-(trifluoromethyl)phenyl]amino}nicotinate [ACD/IUPAC Name]
(1S)-3-Oxo-1,3-dihydro-2-benzofuran-1-yl-2-{[3-(trifluormethyl)phenyl]amino}nicotinat [German] [ACD/IUPAC Name]
2-{[3-(Trifluorométhyl)phényl]amino}nicotinate de (1S)-3-oxo-1,3-dihydro-2-benzofuran-1-yle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, (1S)-1,3-dihydro-3-oxo-1-isobenzofuranyl ester [ACD/Index Name]
(S)-3-oxo-1,3-dihydroisobenzofuran-1-yl 2-((3-(trifluoromethyl)phenyl)amino)nicotinate
66898-62-2 [RN]
Talniflumate [USAN]
UNII-JFK78S0U9S

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 534.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.1±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5399.73
ACD/KOC (pH 5.5): 16331.23
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5408.59
ACD/KOC (pH 7.4): 16358.04
Polar Surface Area: 78 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 277.5±5.0 cm3

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