ChemSpider 2D Image | (3R)-3-{[3,5-Bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanimidic acid | C12H9F6N3OS

(3R)-3-{[3,5-Bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanimidic acid

  • Molecular FormulaC12H9F6N3OS
  • Average mass357.275 Da
  • Monoisotopic mass357.037048 Da
  • ChemSpider ID64873349
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(3R)-3-{[3,5-Bis(trifluormethyl)phenyl]amino}-2-cyan-3-sulfanylpropanimidsäure [German] [ACD/IUPAC Name]
(3R)-3-{[3,5-Bis(trifluoromethyl)phenyl]amino}-2-cyano-3-sulfanylpropanimidic acid [ACD/IUPAC Name]
Acide (3R)-3-{[3,5-bis(trifluorométhyl)phényl]amino}-2-cyano-3-sulfanylpropanimidique [French] [ACD/IUPAC Name]
Propanimidic acid, 3-[[3,5-bis(trifluoromethyl)phenyl]amino]-2-cyano-3-mercapto-, (3R)- [ACD/Index Name]
(2R,3R)-3-{[3,5-BIS(TRIFLUOROMETHYL)PHENYL]AMINO}-2-CYANO-3-THIOXOPROPANAMIDE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 417.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 206.3±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 70.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.66
ACD/LogD (pH 7.4): 0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.73
Polar Surface Area: 119 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 35.9±7.0 dyne/cm
Molar Volume: 229.7±7.0 cm3

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