3-[(4S)-5-Oxo-2-(Trifluoromethyl)-1,4,5,6,7,8-Hexahydro-4-Quinolinyl]Benzonitrile

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Properties Simple | Detailed

Formula C17H13F3N2O
IUPAC Name 3-[(4s)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1h-quinolin-4-yl]benzonitrile
Molecular Mass 318.293 g·mol−1
Heat of Formation -525.2 ± 16.7 kJ·mol−1
Dipole Moment 5.36 ± 1.08 D
Volume 346.17 Å 3
Surface Area 307.67 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy 2.17 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(4s)-5-keto-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1h-quinolin-4-yl]benzonitrile
  • 3-[(4s)-5-oxo-2-(trifluoromethyl)-4,6,7,8-tetrahydro-1h-quinolin-4-yl]benzonitrile
InChIKey RUVMMEREJMHLOS-LBPRGKRZSA-N
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Elements H C N O F