ChemSpider 2D Image | 5-(3,3-Dimethyl-1-butyn-1-yl)-3-[{[trans-4-(fluoromethyl)cyclohexyl]carbonyl}(isopropyl)amino]-2-thiophenecarboxylic acid | C22H30FNO3S

5-(3,3-Dimethyl-1-butyn-1-yl)-3-[{[trans-4-(fluoromethyl)cyclohexyl]carbonyl}(isopropyl)amino]-2-thiophenecarboxylic acid

  • Molecular FormulaC22H30FNO3S
  • Average mass407.542 Da
  • Monoisotopic mass407.193054 Da
  • ChemSpider ID31140171

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Thiophenecarboxylic acid, 5-(3,3-dimethyl-1-butyn-1-yl)-3-[[[trans-4-(fluoromethyl)cyclohexyl]carbonyl](1-methylethyl)amino]- [ACD/Index Name]
5-(3,3-Dimethyl-1-butin-1-yl)-3-[{[trans-4-(fluormethyl)cyclohexyl]carbonyl}(isopropyl)amino]-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
5-(3,3-Dimethyl-1-butyn-1-yl)-3-[{[trans-4-(fluoromethyl)cyclohexyl]carbonyl}(isopropyl)amino]-2-thiophenecarboxylic acid [ACD/IUPAC Name]
Acide 5-(3,3-diméthyl-1-butyn-1-yl)-3-[{[trans-4-(fluorométhyl)cyclohexyl]carbonyl}(isopropyl)amino]-2-thiophènecarboxylique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 109.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 104.26
ACD/KOC (pH 5.5): 299.30
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 5.88
ACD/KOC (pH 7.4): 16.87
Polar Surface Area: 86 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 342.8±5.0 cm3

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