(1S,2R,5S)-5-[3-(Trifluoromethyl)-5,6-Dihydro[1,2,4]Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-2-(2,4,5-Trifluorophenyl)Cyclohexanamine

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Formula C18H19F6N5
IUPAC Name (1s,2r,5s)-5-[(7s)-3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexanamine
Molecular Mass 419.367 g·mol−1
Heat of Formation -901.1 ± 16.7 kJ·mol−1
Dipole Moment 6.21 ± 1.08 D
Volume 447.47 Å 3
Surface Area 379.8 Å 2
HOMO Energy -9.85 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r,5s)-5-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)-1-cyclohexanamine
  • [(1s,2r,5s)-5-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[3,4-c]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexyl]amine
InChIKey CNKRZILQBKJWDS-WMFXKJRFSA-N
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Elements H C F N