(3R,4S)-3-Hydroxy-4-(4-Methoxyphenyl)-6-(Trifluoromethyl)-1,3,4,5-Tetrahydro-2H-1-Benzazepin-2-One

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Formula C18H16F3NO3
IUPAC Name (3r,4s)-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
Molecular Mass 351.320 g·mol−1
Heat of Formation -986.9 ± 16.7 kJ·mol−1
Dipole Moment 1.90 ± 1.08 D
Volume 380.23 Å 3
Surface Area 324.69 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 2.02 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4s)-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
  • 1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-2h-1-benzazepin-2-one
  • 2h-1-benzazepin-2-one, 1,3,4,5-tetrahydro-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-, (3r-cis)-
  • sq 32191
  • sq-32191
CAS Number(s)
  • 127061-43-2
InChIKey ONMIAHGWZCQYQB-BLLLJJGKSA-N
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