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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, heptyl ester
SpectraBase Compound ID LmMW3OgKyfF
InChI InChI=1S/C21H28F3NO3/c1-2-3-4-5-8-15-28-20(27)16-11-13-25(14-12-16)19(26)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-10,16H,2-5,8,11-15H2,1H3
InChIKey APGMWSDFUGVVPS-UHFFFAOYSA-N
Mol Weight 399.45 g/mol
Molecular Formula C21H28F3NO3
Exact Mass 399.202128 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EVyRJKdnDbi
Name Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 399.202128252 u
Formula C21H28F3NO3
InChI InChI=1S/C21H28F3NO3/c1-2-3-4-5-8-15-28-20(27)16-11-13-25(14-12-16)19(26)17-9-6-7-10-18(17)21(22,23)24/h6-7,9-10,16H,2-5,8,11-15H2,1H3
InChIKey APGMWSDFUGVVPS-UHFFFAOYSA-N
Molecular Weight 399.454 g/mol
SMILES CCCCCCCOC(C1CCN(C(C2=C(C(F)(F)F)C=CC=C2)=O)CC1)=O