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Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester
SpectraBase Compound ID JB1mU0XMRBY
InChI InChI=1S/C25H35F4NO3/c1-2-3-4-5-6-7-8-9-10-17-33-24(32)19-13-15-30(16-14-19)23(31)21-18-20(25(27,28)29)11-12-22(21)26/h11-12,18-19H,2-10,13-17H2,1H3
InChIKey SEMUGNKIKOYOKU-UHFFFAOYSA-N
Mol Weight 473.6 g/mol
Molecular Formula C25H35F4NO3
Exact Mass 473.255307 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8O9HaRw0xxd
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, undecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 473.255306640 u
Formula C25H35F4NO3
InChI InChI=1S/C25H35F4NO3/c1-2-3-4-5-6-7-8-9-10-17-33-24(32)19-13-15-30(16-14-19)23(31)21-18-20(25(27,28)29)11-12-22(21)26/h11-12,18-19H,2-10,13-17H2,1H3
InChIKey SEMUGNKIKOYOKU-UHFFFAOYSA-N
Molecular Weight 473.553 g/mol
SMILES CCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O