ChemSpider 2D Image | (3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluoromethyl)phenyl]-1-butanone | C17H17F6N5O

(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluoromethyl)phenyl]-1-butanone

  • Molecular FormulaC17H17F6N5O
  • Average mass421.340 Da
  • Monoisotopic mass421.133728 Da
  • ChemSpider ID23293284

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Amino-1-[3-(trifluormethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluormethyl)phenyl]-1-butanon [German] [ACD/IUPAC Name]
(3R)-3-Amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluoromethyl)phenyl]-1-butanone [ACD/IUPAC Name]
(3R)-3-Amino-1-[3-(trifluorométhyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluorométhyl)phényl]-1-butanone [French] [ACD/IUPAC Name]
(3R)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluoromethyl)phenyl]butan-1-one
1-Butanone, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-[2-(trifluoromethyl)phenyl]-, (3R)- [ACD/Index Name]
(R)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2-(trifluoromethyl)phenyl)butan-1-one
CHEMBL397744
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL397744/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 523.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.1±32.9 °C
Index of Refraction: 1.574
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 6.67
ACD/KOC (pH 7.4): 107.56
Polar Surface Area: 77 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 273.8±7.0 cm3

Click to predict properties on the Chemicalize site


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