ChemSpider 2D Image | {1-(7-Hydroxy-1-{4-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}-2-heptyn-1-yl)-2-[4-(trifluoromethyl)phenyl]-4-piperidinyl}acetic acid | C29H29F6N3O3

{1-(7-Hydroxy-1-{4-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}-2-heptyn-1-yl)-2-[4-(trifluoromethyl)phenyl]-4-piperidinyl}acetic acid

  • Molecular FormulaC29H29F6N3O3
  • Average mass581.549 Da
  • Monoisotopic mass581.211304 Da
  • ChemSpider ID28641007

More details:

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

{1-(7-Hydroxy-1-{4-[3-(trifluormethyl)-3H-diaziren-3-yl]phenyl}-2-heptin-1-yl)-2-[4-(trifluormethyl)phenyl]-4-piperidinyl}essigsäure [German] [ACD/IUPAC Name]
{1-(7-Hydroxy-1-{4-[3-(trifluoromethyl)-3H-diaziren-3-yl]phenyl}-2-heptyn-1-yl)-2-[4-(trifluoromethyl)phenyl]-4-piperidinyl}acetic acid [ACD/IUPAC Name]
4-Piperidineacetic acid, 1-[7-hydroxy-1-[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]-2-heptyn-1-yl]-2-[4-(trifluoromethyl)phenyl]- [ACD/Index Name]
Acide {1-(7-hydroxy-1-{4-[3-(trifluorométhyl)-3H-diazirén-3-yl]phényl}-2-heptyn-1-yl)-2-[4-(trifluorométhyl)phényl]-4-pipéridinyl}acétique [French] [ACD/IUPAC 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: 644.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 343.5±34.3 °C
Index of Refraction: 1.562
Molar Refractivity: 139.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 203.32
ACD/KOC (pH 5.5): 501.69
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 27.76
ACD/KOC (pH 7.4): 68.50
Polar Surface Area: 85 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 430.1±7.0 cm3

Click to predict properties on the Chemicalize site


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