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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester
SpectraBase Compound ID 9l9t0usuzVr
InChI InChI=1S/C21H27F4NO3/c1-2-3-4-5-6-11-29-20(28)15-7-9-26(10-8-15)19(27)16-12-17(21(23,24)25)14-18(22)13-16/h12-15H,2-11H2,1H3
InChIKey HVLJTRAIEIBODL-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 L8DVd2tnovz
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 417.192706382 u
Formula C21H27F4NO3
InChI InChI=1S/C21H27F4NO3/c1-2-3-4-5-6-11-29-20(28)15-7-9-26(10-8-15)19(27)16-12-17(21(23,24)25)14-18(22)13-16/h12-15H,2-11H2,1H3
InChIKey HVLJTRAIEIBODL-UHFFFAOYSA-N
Molecular Weight 417.445 g/mol
SMILES CCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O