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

View entire compound with spectra: 1 MS (GC)

(3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
SpectraBase Compound ID 4N3MS2lDOTs
InChI InChI=1S/C26H31F3N2O2/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/h3,5-7,13-14,20-21,23H,4,8-12,15-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
InChIKey OTJIEBRBPKGBEQ-ZTHJLXDFSA-N
Mol Weight 460.54 g/mol
Molecular Formula C26H31F3N2O2
Exact Mass 460.233763 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5u66tRaXqJq
Name (3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C26H31F3N2O2
InChI InChI=1S/C26H31F3N2O2/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/h3,5-7,13-14,20-21,23H,4,8-12,15-16H2,1-2H3/t20-,21?,23-,25-/m1/s1
InChIKey OTJIEBRBPKGBEQ-ZTHJLXDFSA-N
Molecular Weight 460.541 g/mol
SMILES C1(C(O[C@]2([C@@]1(C=C1C(=CCC[C@@]1(C2)C)C)[H])[H])=O)CN1CCN(CC1)c1cc(C(F)(F)F)ccc1
SPLASH splash10-0006-9880200000-544dfbcfc461925bdbc2
Synonyms (3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one (3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one (3aR,8aR,9aR)-5,8a-dimethyl-3-[[4-[3-(trifluoromethyl)phenyl]piperazino]methyl]-3,3a,7,8,9,9a-hexahydrobenzo[f]benzofuran-2-one
Wiley ID 1445090