(4Br,7R,8Ar)-7-Methyl-7-[(1R)-4,4,4-Trifluoro-1-Hydroxy-2-Butyn-1-Yl]-4B,5,6,7,8,8A,9,10-Octahydro-2-Phenanthrenol

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Properties Simple | Detailed

Formula C19H21F3O2
IUPAC Name (4br,7r,8ar)-7-methyl-7-[(1r)-4,4,4-trifluoro-1-hydroxy-but-2-ynyl]-5,6,8,8a,9,10-hexahydro-4bh-phenanthren-2-ol
Molecular Mass 338.364 g·mol−1
Heat of Formation -833.1 ± 16.7 kJ·mol−1
Dipole Moment 2.38 ± 1.08 D
Volume 391.7 Å 3
Surface Area 339.39 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy -0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (4br,7r,8ar)-7-methyl-7-[(1r)-4,4,4-trifluoro-1-hydroxy-but-2-ynyl]-5,6,8,8a,9,10-hexahydro-4bh-phenanthren-2-ol
  • (4br,7r,8ar)-7-methyl-7-[(1r)-4,4,4-trifluoro-1-hydroxybut-2-ynyl]-5,6,8,8a,9,10-hexahydro-4bh-phenanthren-2-ol
  • tfmama
  • trifluoromethylacetylene methyl alcohol
CAS Number(s)
  • 128496-66-2
InChIKey GCEHLIQGBSTENM-NKGKWGDASA-N
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