ChemSpider 2D Image | 4-[(4-{[2-(Trifluoromethyl)phenyl]amino}-2-pyrimidinyl)amino]benzoic acid | C18H13F3N4O2

4-[(4-{[2-(Trifluoromethyl)phenyl]amino}-2-pyrimidinyl)amino]benzoic acid

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID28644307

More details:

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

4-[(4-{[2-(Trifluormethyl)phenyl]amino}-2-pyrimidinyl)amino]benzoesäure [German] [ACD/IUPAC Name]
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}-2-pyrimidinyl)amino]benzoic acid [ACD/IUPAC Name]
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
Acide 4-[(4-{[2-(trifluorométhyl)phényl]amino}-2-pyrimidinyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[[2-(trifluoromethyl)phenyl]amino]-2-pyrimidinyl]amino]- [ACD/Index Name]
0C3
Bisanilinopyrimidine inhibitor, 4
Bisanilinopyrimidine, 6h

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

Density: 1.5±0.1 g/cm3
Boiling Point: 559.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 291.9±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 33.75
ACD/KOC (pH 5.5): 167.94
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 87 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 254.0±3.0 cm3

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