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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3,4-difluorobenzoyl)-, octyl ester
SpectraBase Compound ID BEq68phxOrs
InChI InChI=1S/C21H29F2NO3/c1-2-3-4-5-6-7-14-27-21(26)16-10-12-24(13-11-16)20(25)17-8-9-18(22)19(23)15-17/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey NBNYYHWMGGLQGZ-UHFFFAOYSA-N
Mol Weight 381.46 g/mol
Molecular Formula C21H29F2NO3
Exact Mass 381.21155 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A530klQDHHJ
Name Isonipecotic acid, N-(3,4-difluorobenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 381.211550121 u
Formula C21H29F2NO3
InChI InChI=1S/C21H29F2NO3/c1-2-3-4-5-6-7-14-27-21(26)16-10-12-24(13-11-16)20(25)17-8-9-18(22)19(23)15-17/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey NBNYYHWMGGLQGZ-UHFFFAOYSA-N
Molecular Weight 381.464 g/mol
SMILES CCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)F)CC1)=O