ChemSpider 2D Image | (1S,6R)-3-{[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)-3-cyclohexen-1-aminium | C19H18F6N5O

(1S,6R)-3-{[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)-3-cyclohexen-1-aminium

  • Molecular FormulaC19H18F6N5O
  • Average mass446.369 Da
  • Monoisotopic mass446.140991 Da
  • ChemSpider ID34450655

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,6R)-3-{[3-(Trifluormethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorphenyl)-3-cyclohexen-1-aminium [German] [ACD/IUPAC Name]
(1S,6R)-3-{[3-(Trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophenyl)-3-cyclohexen-1-aminium [ACD/IUPAC Name]
(1S,6R)-3-{[3-(Trifluorométhyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]carbonyl}-6-(2,4,5-trifluorophényl)-3-cyclohexén-1-aminium [French] [ACD/IUPAC Name]
Methanone, [(4R,5S)-5-amino-4-(2,4,5-trifluorophenyl)-1-cyclohexen-1-yl][5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-, conjugate monoacid [ACD/Index Name]
ABT-341

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

Density:
Boiling Point: 546.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 284.5±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.79
Polar Surface Area: 79 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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