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Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
SpectraBase Compound ID H12lCC9V8w5
InChI InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-15-31-22(30)17-11-13-28(14-12-17)21(29)19-16-18(23(25,26)27)9-10-20(19)24/h9-10,16-17H,2-8,11-15H2,1H3
InChIKey OSECAFWXEBPQQP-UHFFFAOYSA-N
Mol Weight 445.5 g/mol
Molecular Formula C23H31F4NO3
Exact Mass 445.224007 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LrRQwrg1pqT
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 445.224006511 u
Formula C23H31F4NO3
InChI InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-15-31-22(30)17-11-13-28(14-12-17)21(29)19-16-18(23(25,26)27)9-10-20(19)24/h9-10,16-17H,2-8,11-15H2,1H3
InChIKey OSECAFWXEBPQQP-UHFFFAOYSA-N
Molecular Weight 445.499 g/mol
SMILES CCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O