N-[(3S,4S)-6-Acetyl-3-Hydroxy-2,2-Dimethyl-3,4-Dihydro-2H-Chromen-4-Yl]-3-Chloro-4-Fluorobenzamide

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Properties Simple | Detailed

Formula C20H19ClFNO4
IUPAC Name n-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-chloro-4-fluoro-benzamide
Molecular Mass 391.821 g·mol−1
Heat of Formation -808.5 ± 16.7 kJ·mol−1
Dipole Moment 6.04 ± 1.08 D
Volume 436.47 Å 3
Surface Area 378.34 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • 3-chloro-n-[(3s,4s)-6-ethanoyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]-4-fluoro-benzamide
  • n-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-4-chromanyl]-3-chloro-4-fluorobenzamide
  • n-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethyl-chroman-4-yl]-3-chloro-4-fluoro-benzamide
  • n-[(3s,4s)-6-acetyl-3-hydroxy-2,2-dimethylchroman-4-yl]-3-chloro-4-fluorobenzamide
InChIKey XLIIRNOPGJTBJD-ROUUACIJSA-N
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Elements C F H Cl O N