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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, butyl ester
SpectraBase Compound ID FVRZA21yLBS
InChI InChI=1S/C18H21F4NO3/c1-2-3-10-26-17(25)12-6-8-23(9-7-12)16(24)14-11-13(18(20,21)22)4-5-15(14)19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKey UEFCKYILKCOXOF-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 BjV7q7E0tPf
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 375.145756189 u
Formula C18H21F4NO3
InChI InChI=1S/C18H21F4NO3/c1-2-3-10-26-17(25)12-6-8-23(9-7-12)16(24)14-11-13(18(20,21)22)4-5-15(14)19/h4-5,11-12H,2-3,6-10H2,1H3
InChIKey UEFCKYILKCOXOF-UHFFFAOYSA-N
Molecular Weight 375.364 g/mol
SMILES CCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O