ChemSpider 2D Image | 3-[(2-{[4-(Trifluoromethyl)phenyl]amino}-4-pyrimidinyl)amino]benzoic acid | C18H13F3N4O2

3-[(2-{[4-(Trifluoromethyl)phenyl]amino}-4-pyrimidinyl)amino]benzoic acid

  • Molecular FormulaC18H13F3N4O2
  • Average mass374.317 Da
  • Monoisotopic mass374.099060 Da
  • ChemSpider ID32083130

More details:






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

3-[(2-{[4-(Trifluormethyl)phenyl]amino}-4-pyrimidinyl)amino]benzoesäure [German] [ACD/IUPAC Name]
3-[(2-{[4-(Trifluoromethyl)phenyl]amino}-4-pyrimidinyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 3-[(2-{[4-(trifluorométhyl)phényl]amino}-4-pyrimidinyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[4-(trifluoromethyl)phenyl]amino]-4-pyrimidinyl]amino]- [ACD/Index Name]
3-[(2-{[4-(TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO]BENZOIC ACID

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

Density: 1.5±0.1 g/cm3
Boiling Point: 574.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 301.3±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: 3.71
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 30.70
ACD/KOC (pH 5.5): 144.95
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 7.61
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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