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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, dodecyl ester
SpectraBase Compound ID 8WTApm8X4Y6
InChI InChI=1S/C26H37F4NO3/c1-2-3-4-5-6-7-8-9-10-11-16-34-25(33)20-12-14-31(15-13-20)24(32)21-17-22(26(28,29)30)19-23(27)18-21/h17-20H,2-16H2,1H3
InChIKey KHJIGUXNNNRQMS-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 J3MWFOE0S0m
Name Isonipecotic acid, N-(3-fluoro-5-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/c1-2-3-4-5-6-7-8-9-10-11-16-34-25(33)20-12-14-31(15-13-20)24(32)21-17-22(26(28,29)30)19-23(27)18-21/h17-20H,2-16H2,1H3
InChIKey KHJIGUXNNNRQMS-UHFFFAOYSA-N
Molecular Weight 487.580 g/mol
SMILES C(C1=CC(=CC(=C1)C(N1CCC(C(OCCCCCCCCCCCC)=O)CC1)=O)F)(F)(F)F