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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
SpectraBase Compound ID 4g8ga4wCVrN
InChI InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-14-30-21(29)16-10-12-27(13-11-16)20(28)18-15-17(22(24,25)26)8-9-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey YIUIUBCXKQGMMU-UHFFFAOYSA-N
Mol Weight 431.47 g/mol
Molecular Formula C22H29F4NO3
Exact Mass 431.208356 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6joQSPGMZ6B
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 431.208356447 u
Formula C22H29F4NO3
InChI InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-14-30-21(29)16-10-12-27(13-11-16)20(28)18-15-17(22(24,25)26)8-9-19(18)23/h8-9,15-16H,2-7,10-14H2,1H3
InChIKey YIUIUBCXKQGMMU-UHFFFAOYSA-N
Molecular Weight 431.472 g/mol
SMILES CCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O