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Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, butyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, butyl ester
SpectraBase Compound ID BThxXF6YGGW
InChI InChI=1S/C18H22F3NO3/c1-2-3-11-25-17(24)13-7-9-22(10-8-13)16(23)14-5-4-6-15(12-14)18(19,20)21/h4-6,12-13H,2-3,7-11H2,1H3
InChIKey FXNRKNLIJIPIDB-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 6VWwLc2aKeY
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 357.155178058 u
Formula C18H22F3NO3
InChI InChI=1S/C18H22F3NO3/c1-2-3-11-25-17(24)13-7-9-22(10-8-13)16(23)14-5-4-6-15(12-14)18(19,20)21/h4-6,12-13H,2-3,7-11H2,1H3
InChIKey FXNRKNLIJIPIDB-UHFFFAOYSA-N
Molecular Weight 357.373 g/mol
SMILES CCCCOC(C1CCN(C(=O)C2=CC=CC(=C2)C(F)(F)F)CC1)=O