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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isobutyl ester
SpectraBase Compound ID LuBDLmXLITO
InChI InChI=1S/C18H21F4NO3/c1-11(2)10-26-17(25)12-5-7-23(8-6-12)16(24)14-9-13(18(20,21)22)3-4-15(14)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKey VJYMFDREBFDLPQ-UHFFFAOYSA-N
Mol Weight 375.36 g/mol
Molecular Formula C18H21F4NO3
Exact Mass 375.145756 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IhlAraFdJJQ
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 375.145756189 u
Formula C18H21F4NO3
InChI InChI=1S/C18H21F4NO3/c1-11(2)10-26-17(25)12-5-7-23(8-6-12)16(24)14-9-13(18(20,21)22)3-4-15(14)19/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKey VJYMFDREBFDLPQ-UHFFFAOYSA-N
Molecular Weight 375.364 g/mol
SMILES CC(C)COC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O