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Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester
SpectraBase Compound ID CpDyMzM0AkG
InChI InChI=1S/C26H37F4NO3/c1-2-3-4-5-6-7-8-9-10-11-19-34-25(33)20-15-17-31(18-16-20)24(32)21-13-12-14-22(23(21)27)26(28,29)30/h12-14,20H,2-11,15-19H2,1H3
InChIKey MSCVFEUANHTIOP-UHFFFAOYSA-N
Mol Weight 487.6 g/mol
Molecular Formula C26H37F4NO3
Exact Mass 487.270957 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8TzYYIZWRhA
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 487.270956704 u
Formula C26H37F4NO3
InChI InChI=1S/C26H37F4NO3/c1-2-3-4-5-6-7-8-9-10-11-19-34-25(33)20-15-17-31(18-16-20)24(32)21-13-12-14-22(23(21)27)26(28,29)30/h12-14,20H,2-11,15-19H2,1H3
InChIKey MSCVFEUANHTIOP-UHFFFAOYSA-N
Molecular Weight 487.580 g/mol
SMILES CCCCCCCCCCCCOC(C1CCN(C(C2=C(C(C(F)(F)F)=CC=C2)F)=O)CC1)=O