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Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID 1c9jA3pXAk5
InChI InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-37-28(36)23-15-17-34(18-16-23)27(35)24-20-25(29(31,32)33)22-26(30)21-24/h20-23H,2-19H2,1H3
InChIKey STAXFUJHEIYZTA-UHFFFAOYSA-N
Mol Weight 529.7 g/mol
Molecular Formula C29H43F4NO3
Exact Mass 529.317907 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7eCF6Z7lJUO
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 529.317906898 u
Formula C29H43F4NO3
InChI InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-37-28(36)23-15-17-34(18-16-23)27(35)24-20-25(29(31,32)33)22-26(30)21-24/h20-23H,2-19H2,1H3
InChIKey STAXFUJHEIYZTA-UHFFFAOYSA-N
Molecular Weight 529.661 g/mol
SMILES CCCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O