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Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, octyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, octyl ester
SpectraBase Compound ID 6Isc5nF8lfL
InChI InChI=1S/C22H29F4NO3/c1-2-3-4-5-6-7-12-30-21(29)16-8-10-27(11-9-16)20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,2-12H2,1H3
InChIKey REDVKERHGUIOQT-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 LeIzAWwSzFG
Name Isonipecotic acid, N-(3-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/c1-2-3-4-5-6-7-12-30-21(29)16-8-10-27(11-9-16)20(28)17-13-18(22(24,25)26)15-19(23)14-17/h13-16H,2-12H2,1H3
InChIKey REDVKERHGUIOQT-UHFFFAOYSA-N
Molecular Weight 431.472 g/mol
SMILES CCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O