1-[(3S,4R)-3-Hydroxy-2,2-Dimethyl-6-(Pentafluoroethyl)-3,4-Dihydro-2H-Chromen-4-Yl]-2-Piperidinone

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Properties Simple | Detailed

Formula C18H20F5NO3
IUPAC Name 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chroman-4-yl]piperidin-2-one
Molecular Mass 393.348 g·mol−1
Heat of Formation -1631.0 ± 16.7 kJ·mol−1
Dipole Moment 3.92 ± 1.08 D
Volume 416.47 Å 3
Surface Area 332.42 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -0.65 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-4-chromanyl]-2-piperidinone
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chroman-4-yl]-2-piperidone
  • 1-[(3s,4r)-3-hydroxy-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chroman-4-yl]piperidin-2-one
  • 2-piperidinone, 1-(3,4-dihydro-3-hydroxy-2,2-dimethyl-6-(pentafluoroethyl)-2h-1-benzopyran-4-yl)-, (3s-trans)-
  • 3,4-dihydro-2,2-dimethyl-4-(oxopiperidin-1-yl)-6-pentafluoroethyl-2h-1-benzopyran-3-ol
  • brl 55834
  • brl-55834
CAS Number(s)
  • 131899-25-7
InChIKey ZSUFQZNGDIXQAD-CABCVRRESA-N
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