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Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, nonyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, nonyl ester
SpectraBase Compound ID 9nWSiNz2RWS
InChI InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-16-31-22(30)17-12-14-28(15-13-17)21(29)18-10-9-11-19(20(18)24)23(25,26)27/h9-11,17H,2-8,12-16H2,1H3
InChIKey NBULHZGKGHXRSR-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 LBkgv1ezI72
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, nonyl ester
Comments Computed using HOSE algorithm
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Exact Mass 445.224006511 u
Formula C23H31F4NO3
InChI InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-16-31-22(30)17-12-14-28(15-13-17)21(29)18-10-9-11-19(20(18)24)23(25,26)27/h9-11,17H,2-8,12-16H2,1H3
InChIKey NBULHZGKGHXRSR-UHFFFAOYSA-N
Molecular Weight 445.499 g/mol
SMILES C(C1=CC=CC(=C1F)C(N1CCC(C(OCCCCCCCCC)=O)CC1)=O)(F)(F)F