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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, butyl ester
SpectraBase Compound ID JHn0S4wxtXW
InChI InChI=1S/C18H22F3NO3/c1-2-3-12-25-17(24)13-8-10-22(11-9-13)16(23)14-6-4-5-7-15(14)18(19,20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKey UBCIIMBWNFMJTD-UHFFFAOYSA-N
Mol Weight 357.37 g/mol
Molecular Formula C18H22F3NO3
Exact Mass 357.155178 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8N9mKyIQEAN
Name Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 357.155178058 u
Formula C18H22F3NO3
InChI InChI=1S/C18H22F3NO3/c1-2-3-12-25-17(24)13-8-10-22(11-9-13)16(23)14-6-4-5-7-15(14)18(19,20)21/h4-7,13H,2-3,8-12H2,1H3
InChIKey UBCIIMBWNFMJTD-UHFFFAOYSA-N
Molecular Weight 357.373 g/mol
SMILES CCCCOC(C1CCN(C(C2=C(C(F)(F)F)C=CC=C2)=O)CC1)=O