ChemSpider 2D Image | (2Z)-(1-{2-Cyclopropyl-1-[2-fluoro(~2~H_4_)phenyl]-2-oxoethyl}-4-sulfanyl-3-piperidinylidene)acetic acid | C18H16D4FNO3S

(2Z)-(1-{2-Cyclopropyl-1-[2-fluoro(2H4)phenyl]-2-oxoethyl}-4-sulfanyl-3-piperidinylidene)acetic acid

  • Molecular FormulaC18H16D4FNO3S
  • Average mass353.444 Da
  • Monoisotopic mass353.139893 Da
  • ChemSpider ID110404593

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

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

(2Z)-(1-{2-Cyclopropyl-1-[2-fluor(2H4)phenyl]-2-oxoethyl}-4-sulfanyl-3-piperidinyliden)essigsäure [German] [ACD/IUPAC Name]
(2Z)-(1-{2-Cyclopropyl-1-[2-fluoro(2H4)phenyl]-2-oxoethyl}-4-sulfanyl-3-piperidinylidene)acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[1-[2-cyclopropyl-1-(6-fluorophenyl-2,3,4,5-d4)-2-oxoethyl]-4-mercapto-3-piperidinylidene]-, (2Z)- [ACD/Index Name]
Acide (2Z)-(1-{2-cyclopropyl-1-[2-fluoro(2H4)phényl]-2-oxoéthyl}-4-sulfanyl-3-pipéridinylidène)acétique [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.3±30.1 °C
Index of Refraction: 1.619
Molar Refractivity: 91.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 12.90
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 260.7±5.0 cm3

Click to predict properties on the Chemicalize site


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