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

*Links on SpectraBase are not permalinks.

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID 3VT4qq4I3cd
InChI InChI=1S/C30H45F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-38-29(37)24-16-18-35(19-17-24)28(36)25-21-26(30(32,33)34)23-27(31)22-25/h21-24H,2-20H2,1H3
InChIKey HGJGTUBYLJTKDS-UHFFFAOYSA-N
Mol Weight 543.7 g/mol
Molecular Formula C30H45F4NO3
Exact Mass 543.333557 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 6X1DFWFOQl6
Name Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 543.333556962 u
Formula C30H45F4NO3
InChI InChI=1S/C30H45F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-38-29(37)24-16-18-35(19-17-24)28(36)25-21-26(30(32,33)34)23-27(31)22-25/h21-24H,2-20H2,1H3
InChIKey HGJGTUBYLJTKDS-UHFFFAOYSA-N
Molecular Weight 543.688 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O