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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, hexyl ester
SpectraBase Compound ID JUtPM2ADoB0
InChI InChI=1S/C20H25F4NO3/c1-2-3-4-5-13-28-19(27)14-9-11-25(12-10-14)18(26)15-7-6-8-16(17(15)21)20(22,23)24/h6-8,14H,2-5,9-13H2,1H3
InChIKey PEOBFFWGLSQBHE-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 IlNl26zDWp7
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 403.177056318 u
Formula C20H25F4NO3
InChI InChI=1S/C20H25F4NO3/c1-2-3-4-5-13-28-19(27)14-9-11-25(12-10-14)18(26)15-7-6-8-16(17(15)21)20(22,23)24/h6-8,14H,2-5,9-13H2,1H3
InChIKey PEOBFFWGLSQBHE-UHFFFAOYSA-N
Molecular Weight 403.418 g/mol
SMILES CCCCCCOC(=O)C1CCN(C(C2=C(C(C(F)(F)F)=CC=C2)F)=O)CC1