ChemSpider 2D Image | (3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid | C21H17F6NO4

(3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid

  • Molecular FormulaC21H17F6NO4
  • Average mass461.354 Da
  • Monoisotopic mass461.106171 Da
  • ChemSpider ID98141036

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-(trifluoromethyl)pentanoic acid [ACD/IUPAC Name]
(3S)-5,5,5-Trifluor-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(trifluormethyl)pentansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-5,5,5-trifluoro-4-(trifluorométhyl)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-5,5,5-trifluoro-4-(trifluoromethyl)-, (3S)- [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: 531.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 254.80
ACD/KOC (pH 5.5): 594.64
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 5.63
ACD/KOC (pH 7.4): 13.14
Polar Surface Area: 76 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 325.4±3.0 cm3

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