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(3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,4,6,7,8,9,9a-octahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID F4txGQC2euc
InChI InChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
InChIKey JWYNWNZVYGMCGY-ZTHJLXDFSA-N
Mol Weight 462.6 g/mol
Molecular Formula C26H33F3N2O2
Exact Mass 462.249413 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9VZ96fId2nn
Name (3ar,8ar,9ar)-5,8A-Dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3A,4,6,7,8,9,9A-octahydrobenzo[F]benzofuran-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.249412798 u
Formula C26H33F3N2O2
InChI InChI=1S/C26H33F3N2O2/c1-17-5-4-8-25(2)15-23-20(14-22(17)25)21(24(32)33-23)16-30-9-11-31(12-10-30)19-7-3-6-18(13-19)26(27,28)29/h3,6-7,13,20-21,23H,4-5,8-12,14-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
InChIKey JWYNWNZVYGMCGY-ZTHJLXDFSA-N
Molecular Weight 462.557 g/mol
SMILES C1(C(O[C@]2([C@@]1(CC=1[C@@](CCCC1C)(C)C2)[H])[H])=O)CN1CCN(CC1)C=1C=C(C(F)(F)F)C=CC1