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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, pentyl ester
SpectraBase Compound ID 7ZT7RiZZBoc
InChI InChI=1S/C19H23F4NO3/c1-2-3-4-9-27-18(26)13-5-7-24(8-6-13)17(25)14-10-15(19(21,22)23)12-16(20)11-14/h10-13H,2-9H2,1H3
InChIKey VCSUMUZZFJMMKJ-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 FXkG3kb3RHr
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 389.161406254 u
Formula C19H23F4NO3
InChI InChI=1S/C19H23F4NO3/c1-2-3-4-9-27-18(26)13-5-7-24(8-6-13)17(25)14-10-15(19(21,22)23)12-16(20)11-14/h10-13H,2-9H2,1H3
InChIKey VCSUMUZZFJMMKJ-UHFFFAOYSA-N
Molecular Weight 389.391 g/mol
SMILES CCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O