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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptyl ester
SpectraBase Compound ID 69OFnF8F53o
InChI InChI=1S/C21H27F4NO3/c1-2-3-4-5-6-14-29-20(28)15-10-12-26(13-11-15)19(27)16-8-7-9-17(18(16)22)21(23,24)25/h7-9,15H,2-6,10-14H2,1H3
InChIKey GGBDBHLBMUONTC-UHFFFAOYSA-N
Mol Weight 417.44 g/mol
Molecular Formula C21H27F4NO3
Exact Mass 417.192706 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6X7koyiWEZv
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 417.192706382 u
Formula C21H27F4NO3
InChI InChI=1S/C21H27F4NO3/c1-2-3-4-5-6-14-29-20(28)15-10-12-26(13-11-15)19(27)16-8-7-9-17(18(16)22)21(23,24)25/h7-9,15H,2-6,10-14H2,1H3
InChIKey GGBDBHLBMUONTC-UHFFFAOYSA-N
Molecular Weight 417.445 g/mol
SMILES CCCCCCCOC(C1CCN(C(C2=C(C(C(F)(F)F)=CC=C2)F)=O)CC1)=O