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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, pentyl ester
SpectraBase Compound ID Ffy1y2LN7Ld
InChI InChI=1S/C19H23F4NO3/c1-2-3-4-12-27-18(26)13-8-10-24(11-9-13)17(25)14-6-5-7-15(16(14)20)19(21,22)23/h5-7,13H,2-4,8-12H2,1H3
InChIKey COXRAMXAVGLTQM-UHFFFAOYSA-N
Mol Weight 389.39 g/mol
Molecular Formula C19H23F4NO3
Exact Mass 389.161406 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5L53XkdHksp
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 389.161406254 u
Formula C19H23F4NO3
InChI InChI=1S/C19H23F4NO3/c1-2-3-4-12-27-18(26)13-8-10-24(11-9-13)17(25)14-6-5-7-15(16(14)20)19(21,22)23/h5-7,13H,2-4,8-12H2,1H3
InChIKey COXRAMXAVGLTQM-UHFFFAOYSA-N
Molecular Weight 389.391 g/mol
SMILES CCCCCOC(C1CCN(C(C2=C(C(=CC=C2)C(F)(F)F)F)=O)CC1)=O