4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-Trifluoro-2-Hydroxy-2-Methylpropanoyl]-1-Piperazinyl}Carbonyl)Benzonitrile

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Properties Simple | Detailed

Formula C18H20F3N3O3
IUPAC Name 4-[(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazine-1-carbonyl]benzonitrile
Molecular Mass 383.365 g·mol−1
Heat of Formation -1019.8 ± 16.7 kJ·mol−1
Dipole Moment 2.58 ± 1.08 D
Volume 432.37 Å 3
Surface Area 355.73 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy 1.65 ± eV
Point Group Symmetry C1
Synonyms
  • 4-({(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-yl}carbonyl)benzonitrile
  • 4-[(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazin-1-yl]carbonylbenzonitrile
  • 4-[(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methyl-propanoyl]piperazine-1-carbonyl]benzonitrile
  • 4-[(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile
  • 4-[[(2r,5s)-2,5-dimethyl-4-[(2r)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-oxopropyl]-1-piperazinyl]-oxomethyl]benzonitrile
  • tf1
InChIKey IWFSHKKFDSWNLZ-BWACUDIHSA-N
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