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Isonipecotic acid, N-(2,5-difluorobenzoyl)-, dodecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2,5-difluorobenzoyl)-, dodecyl ester
SpectraBase Compound ID 4HiFgM5vNJ5
InChI InChI=1S/C25H37F2NO3/c1-2-3-4-5-6-7-8-9-10-11-18-31-25(30)20-14-16-28(17-15-20)24(29)22-19-21(26)12-13-23(22)27/h12-13,19-20H,2-11,14-18H2,1H3
InChIKey QRHOCDFWOOJNSZ-UHFFFAOYSA-N
Mol Weight 437.6 g/mol
Molecular Formula C25H37F2NO3
Exact Mass 437.27415 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4MIMQME5QKN
Name Isonipecotic acid, N-(2,5-difluorobenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 437.274150378 u
Formula C25H37F2NO3
InChI InChI=1S/C25H37F2NO3/c1-2-3-4-5-6-7-8-9-10-11-18-31-25(30)20-14-16-28(17-15-20)24(29)22-19-21(26)12-13-23(22)27/h12-13,19-20H,2-11,14-18H2,1H3
InChIKey QRHOCDFWOOJNSZ-UHFFFAOYSA-N
Molecular Weight 437.572 g/mol
SMILES CCCCCCCCCCCCOC(C1CCN(C(C2=C(C=CC(=C2)F)F)=O)CC1)=O