ChemSpider 2D Image | (2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE | C12H9F6N3OS

(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE

  • Molecular FormulaC12H9F6N3OS
  • Average mass357.275 Da
  • Monoisotopic mass357.037048 Da
  • ChemSpider ID26330345
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE
(2S,3R)-3-{[3,5-Bis(trifluormethyl)phenyl]amino}-2-cyan-3-sulfanylpropanamid [German] [ACD/IUPAC Name]
(2S,3R)-3-{[3,5-Bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanamide [ACD/IUPAC Name]
(2S,3R)-3-{[3,5-Bis(trifluorométhyl)phényl]amino}-2-cyano-3-sulfanylpropanamide [French] [ACD/IUPAC Name]
Propanamide, 3-[[3,5-bis(trifluoromethyl)phenyl]amino]-2-cyano-3-mercapto-, (2S,3R)- [ACD/Index Name]
(2S)-2-[(R)-{[3,5-bis(trifluoromethyl)phenyl]amino}(sulfanyl)methyl]-2-cyanoacetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 449.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.518
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 118 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 234.4±3.0 cm3

Click to predict properties on the Chemicalize site






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