ChemSpider 2D Image | 4-({(1S)-2-(1-Azetidinyl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)-8-quinazolinecarboxamide | C21H19ClF3N5O

4-({(1S)-2-(1-Azetidinyl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)-8-quinazolinecarboxamide

  • Molecular FormulaC21H19ClF3N5O
  • Average mass449.857 Da
  • Monoisotopic mass449.123016 Da
  • ChemSpider ID68054457

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-({(1S)-2-(1-Azetidinyl)-1-[4-chlor-3-(trifluormethyl)phenyl]ethyl}amino)-8-chinazolincarboxamid [German] [ACD/IUPAC Name]
4-({(1S)-2-(1-Azetidinyl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)-8-quinazolinecarboxamide [ACD/IUPAC Name]
4-({(1S)-2-(1-Azétidinyl)-1-[4-chloro-3-(trifluorométhyl)phényl]éthyl}amino)-8-quinazolinecarboxamide [French] [ACD/IUPAC Name]
8-Quinazolinecarboxamide, 4-[[(1S)-2-(1-azetidinyl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]- [ACD/Index Name]
(S)-4-((2-(azetidin-1-yl)-1-(4-chloro-3-(trifluoromethyl)phenyl)ethyl)amino)quinazoline-8-carboxamide
1379545-95-5 [RN]
1379545-95-5 (free base)
M2698
M-2698
M2698 free base
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 624.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 331.3±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.98
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 65.17
ACD/KOC (pH 7.4): 392.34
Polar Surface Area: 84 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 62.1±3.0 dyne/cm
Molar Volume: 309.6±3.0 cm3

Click to predict properties on the Chemicalize site


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