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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, ethyl ester
SpectraBase Compound ID K9di7mrVNyr
InChI InChI=1S/C16H17F4NO3/c1-2-24-15(23)10-6-8-21(9-7-10)14(22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,10H,2,6-9H2,1H3
InChIKey HRHJOQWVRQQDIN-UHFFFAOYSA-N
Mol Weight 347.31 g/mol
Molecular Formula C16H17F4NO3
Exact Mass 347.114456 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LutnJeUTrqe
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 347.114456060 u
Formula C16H17F4NO3
InChI InChI=1S/C16H17F4NO3/c1-2-24-15(23)10-6-8-21(9-7-10)14(22)11-4-3-5-12(13(11)17)16(18,19)20/h3-5,10H,2,6-9H2,1H3
InChIKey HRHJOQWVRQQDIN-UHFFFAOYSA-N
Molecular Weight 347.310 g/mol
SMILES C(C1=CC=CC(C(N2CCC(C(OCC)=O)CC2)=O)=C1F)(F)(F)F