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2-[[oxo-[3-(Trifluoromethyl)phenyl]methyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylic acid methyl ester

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2-[[oxo-[3-(Trifluoromethyl)phenyl]methyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylic acid methyl ester
SpectraBase Compound ID 33NFgjjlaQx
InChI InChI=1S/C20H20F3NO3S/c1-27-19(26)16-14-9-4-2-3-5-10-15(14)28-18(16)24-17(25)12-7-6-8-13(11-12)20(21,22)23/h6-8,11H,2-5,9-10H2,1H3,(H,24,25)
InChIKey HOHVSUTYABGLIK-UHFFFAOYSA-N
Mol Weight 411.44 g/mol
Molecular Formula C20H20F3NO3S
Exact Mass 411.111599 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BbKP1w2rPGY
Name 2-[[oxo-[3-(Trifluoromethyl)phenyl]methyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[B]thiophene-3-carboxylic acid methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.111599168 u
Formula C20H20F3NO3S
InChI InChI=1S/C20H20F3NO3S/c1-27-19(26)16-14-9-4-2-3-5-10-15(14)28-18(16)24-17(25)12-7-6-8-13(11-12)20(21,22)23/h6-8,11H,2-5,9-10H2,1H3,(H,24,25)
InChIKey HOHVSUTYABGLIK-UHFFFAOYSA-N
Molecular Weight 411.439 g/mol
SMILES C1(=C(C=2CCCCCCC2S1)C(=O)OC)NC(C1=CC(C(F)(F)F)=CC=C1)=O