ChemSpider 2D Image | 4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-(2-hydroxyethyl)-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide | C24H21ClF3N5O3

4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-(2-hydroxyethyl)-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide

  • Molecular FormulaC24H21ClF3N5O3
  • Average mass519.903 Da
  • Monoisotopic mass519.128479 Da
  • ChemSpider ID29403088

More details:

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

4-({3-Chlor-4-[3-(trifluormethyl)phenoxy]phenyl}amino)-N-(2-hydroxyethyl)-7,8-dihydro-1H-pyrimido[4,5-b]azepin-6-carboxamid [German] [ACD/IUPAC Name]
4-({3-Chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-N-(2-hydroxyethyl)-7,8-dihydro-1H-pyrimido[4,5-b]azepine-6-carboxamide [ACD/IUPAC Name]
4-({3-Chloro-4-[3-(trifluorométhyl)phénoxy]phényl}amino)-N-(2-hydroxyéthyl)-7,8-dihydro-1H-pyrimido[4,5-b]azépine-6-carboxamide [French] [ACD/IUPAC Name]
7H-Pyrimido[4,5-b]azepine-6-carboxamide, 4-[[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]amino]-8,9-dihydro-N-(2-hydroxyethyl)- [ACD/Index 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: 686.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 368.9±31.5 °C
Index of Refraction: 1.614
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2715.43
ACD/KOC (pH 5.5): 9737.72
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2966.94
ACD/KOC (pH 7.4): 10639.68
Polar Surface Area: 108 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 56.6±3.0 dyne/cm
Molar Volume: 363.9±3.0 cm3

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