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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester
SpectraBase Compound ID 43cj9Qo76RW
InChI InChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-35-26(34)21-13-15-32(16-14-21)25(33)22-18-23(27(29,30)31)20-24(28)19-22/h18-21H,2-17H2,1H3
InChIKey DVZOPKFTEBYFHS-UHFFFAOYSA-N
Mol Weight 501.6 g/mol
Molecular Formula C27H39F4NO3
Exact Mass 501.286607 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cc8g718ZDfM
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 501.286606769 u
Formula C27H39F4NO3
InChI InChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-35-26(34)21-13-15-32(16-14-21)25(33)22-18-23(27(29,30)31)20-24(28)19-22/h18-21H,2-17H2,1H3
InChIKey DVZOPKFTEBYFHS-UHFFFAOYSA-N
Molecular Weight 501.607 g/mol
SMILES CCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O