ChemSpider 2D Image | Etrasimod | C26H26F3NO3

Etrasimod

  • Molecular FormulaC26H26F3NO3
  • Average mass457.485 Da
  • Monoisotopic mass457.186493 Da
  • ChemSpider ID58127408

More details:

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

(7-{[4-Cyclopentyl-3-(trifluormethyl)benzyl]oxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)essigsäure [German] [ACD/IUPAC Name]
(7-{[4-Cyclopentyl-3-(trifluoromethyl)benzyl]oxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid [ACD/IUPAC Name]
(7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1H,2H,3H,4H-cyclopenta[b]indol-3-yl)acetic acid
1206123-37-6 [RN]
2-(7-{[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1H,2H,3H,4H-cyclopenta[b]indol-3-yl)acetic acid
Acide (7-{[4-cyclopentyl-3-(trifluorométhyl)benzyl]oxy}-1,2,3,4-tétrahydrocyclopenta[b]indol-3-yl)acétique [French] [ACD/IUPAC Name]
Cyclopent[b]indole-3-acetic acid, 7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydro- [ACD/Index Name]
Etrasimod [INN] [USAN]
1206123-55-8 [RN]
2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 621.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.6±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 119.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.43
    ACD/LogD (pH 5.5): 5.47
    ACD/BCF (pH 5.5): 5088.73
    ACD/KOC (pH 5.5): 8585.58
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 80.11
    ACD/KOC (pH 7.4): 135.16
    Polar Surface Area: 62 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 344.8±3.0 cm3

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