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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, isobutyl ester
SpectraBase Compound ID 1Nm8hb0iHmZ
InChI InChI=1S/C18H22F3NO3/c1-12(2)11-25-17(24)13-7-9-22(10-8-13)16(23)14-5-3-4-6-15(14)18(19,20)21/h3-6,12-13H,7-11H2,1-2H3
InChIKey HFUFFFSAKVULJJ-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 4xV899hqey8
Name Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, isobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 357.155178058 u
Formula C18H22F3NO3
InChI InChI=1S/C18H22F3NO3/c1-12(2)11-25-17(24)13-7-9-22(10-8-13)16(23)14-5-3-4-6-15(14)18(19,20)21/h3-6,12-13H,7-11H2,1-2H3
InChIKey HFUFFFSAKVULJJ-UHFFFAOYSA-N
Molecular Weight 357.373 g/mol
SMILES C(C1=CC=CC=C1C(N1CCC(C(OCC(C)C)=O)CC1)=O)(F)(F)F