For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, isobutyl ester
SpectraBase Compound ID Ixh8dtzQ24z
InChI InChI=1S/C18H22F3NO3/c1-12(2)11-25-17(24)13-6-8-22(9-7-13)16(23)14-4-3-5-15(10-14)18(19,20)21/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKey VHQHWUICISDSNY-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 8yKdjKY47j7
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, isobutyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 357.155178058 u
Formula C18H22F3NO3
InChI InChI=1S/C18H22F3NO3/c1-12(2)11-25-17(24)13-6-8-22(9-7-13)16(23)14-4-3-5-15(10-14)18(19,20)21/h3-5,10,12-13H,6-9,11H2,1-2H3
InChIKey VHQHWUICISDSNY-UHFFFAOYSA-N
Molecular Weight 357.373 g/mol
SMILES CC(C)COC(C1CCN(C(=O)C2=CC=CC(=C2)C(F)(F)F)CC1)=O