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Isonipecotic acid, N-(3,4-difluorobenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3,4-difluorobenzoyl)-, heptyl ester
SpectraBase Compound ID Fim6HrbrUcL
InChI InChI=1S/C20H27F2NO3/c1-2-3-4-5-6-13-26-20(25)15-9-11-23(12-10-15)19(24)16-7-8-17(21)18(22)14-16/h7-8,14-15H,2-6,9-13H2,1H3
InChIKey ROIUKSUIMGDXNJ-UHFFFAOYSA-N
Mol Weight 367.44 g/mol
Molecular Formula C20H27F2NO3
Exact Mass 367.1959 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID XwR9TGfgXI
Name Isonipecotic acid, N-(3,4-difluorobenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 367.195900056 u
Formula C20H27F2NO3
InChI InChI=1S/C20H27F2NO3/c1-2-3-4-5-6-13-26-20(25)15-9-11-23(12-10-15)19(24)16-7-8-17(21)18(22)14-16/h7-8,14-15H,2-6,9-13H2,1H3
InChIKey ROIUKSUIMGDXNJ-UHFFFAOYSA-N
Molecular Weight 367.437 g/mol
SMILES CCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)F)CC1)=O