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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3,4-difluorobenzoyl)-, hexyl ester
SpectraBase Compound ID 6iST2AdvbmH
InChI InChI=1S/C19H25F2NO3/c1-2-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)15-6-7-16(20)17(21)13-15/h6-7,13-14H,2-5,8-12H2,1H3
InChIKey ALJUKUHOVQYIMU-UHFFFAOYSA-N
Mol Weight 353.41 g/mol
Molecular Formula C19H25F2NO3
Exact Mass 353.18025 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BTMJRYu2JCE
Name Isonipecotic acid, N-(3,4-difluorobenzoyl)-, hexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 353.180249992 u
Formula C19H25F2NO3
InChI InChI=1S/C19H25F2NO3/c1-2-3-4-5-12-25-19(24)14-8-10-22(11-9-14)18(23)15-6-7-16(20)17(21)13-15/h6-7,13-14H,2-5,8-12H2,1H3
InChIKey ALJUKUHOVQYIMU-UHFFFAOYSA-N
Molecular Weight 353.410 g/mol
SMILES C1(=C(C=CC(=C1)C(N1CCC(C(OCCCCCC)=O)CC1)=O)F)F