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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
SpectraBase Compound ID CM3bgTX1YR3
InChI InChI=1S/C20H25F4NO3/c1-13(2)4-3-9-28-19(27)14-5-7-25(8-6-14)18(26)15-10-16(20(22,23)24)12-17(21)11-15/h10-14H,3-9H2,1-2H3
InChIKey CYXBAMHXIXYGOC-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 DP7oFX527gu
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 403.177056318 u
Formula C20H25F4NO3
InChI InChI=1S/C20H25F4NO3/c1-13(2)4-3-9-28-19(27)14-5-7-25(8-6-14)18(26)15-10-16(20(22,23)24)12-17(21)11-15/h10-14H,3-9H2,1-2H3
InChIKey CYXBAMHXIXYGOC-UHFFFAOYSA-N
Molecular Weight 403.418 g/mol
SMILES CC(C)CCCOC(=O)C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1