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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, hexyl ester
SpectraBase Compound ID 9HgZyvrMLmx
InChI InChI=1S/C20H25F4NO3/c1-2-3-4-5-12-28-19(27)14-8-10-25(11-9-14)18(26)16-13-15(20(22,23)24)6-7-17(16)21/h6-7,13-14H,2-5,8-12H2,1H3
InChIKey MCVIPRSJWFHXDR-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 JOMwwXrXWAm
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 403.177056318 u
Formula C20H25F4NO3
InChI InChI=1S/C20H25F4NO3/c1-2-3-4-5-12-28-19(27)14-8-10-25(11-9-14)18(26)16-13-15(20(22,23)24)6-7-17(16)21/h6-7,13-14H,2-5,8-12H2,1H3
InChIKey MCVIPRSJWFHXDR-UHFFFAOYSA-N
Molecular Weight 403.418 g/mol
SMILES CCCCCCOC(=O)C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1