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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
SpectraBase Compound ID Fv3Sr7tDhJw
InChI InChI=1S/C20H25F4NO3/c1-13(2)4-3-11-28-19(27)14-7-9-25(10-8-14)18(26)16-12-15(20(22,23)24)5-6-17(16)21/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKey RWVFXANBPLCCRO-UHFFFAOYSA-N
Mol Weight 403.42 g/mol
Molecular Formula C20H25F4NO3
Exact Mass 403.177056 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 19Yr0EbWQur
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 403.177056318 u
Formula C20H25F4NO3
InChI InChI=1S/C20H25F4NO3/c1-13(2)4-3-11-28-19(27)14-7-9-25(10-8-14)18(26)16-12-15(20(22,23)24)5-6-17(16)21/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKey RWVFXANBPLCCRO-UHFFFAOYSA-N
Molecular Weight 403.418 g/mol
SMILES CC(C)CCCOC(=O)C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1