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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, hexyl ester
SpectraBase Compound ID 84Grh4WK1Nd
InChI InChI=1S/C20H26F3NO3/c1-2-3-4-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-6-8-17(14-16)20(21,22)23/h6-8,14-15H,2-5,9-13H2,1H3
InChIKey CRWTUSVUOCFEHF-UHFFFAOYSA-N
Mol Weight 385.43 g/mol
Molecular Formula C20H26F3NO3
Exact Mass 385.186478 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 75xZ8WWqIqr
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, hexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 385.186478187 u
Formula C20H26F3NO3
InChI InChI=1S/C20H26F3NO3/c1-2-3-4-5-13-27-19(26)15-9-11-24(12-10-15)18(25)16-7-6-8-17(14-16)20(21,22)23/h6-8,14-15H,2-5,9-13H2,1H3
InChIKey CRWTUSVUOCFEHF-UHFFFAOYSA-N
Molecular Weight 385.427 g/mol
SMILES CCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2)=O)CC1)=O