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Isonipecotic acid, N-(4-fluoro-2-trifluoromethylbenzoyl)-, octadecyl ester

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Isonipecotic acid, N-(4-fluoro-2-trifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID 4zeRgJy5VT5
InChI InChI=1S/C32H49F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-31(39)26-20-22-37(23-21-26)30(38)28-19-18-27(33)25-29(28)32(34,35)36/h18-19,25-26H,2-17,20-24H2,1H3
InChIKey LNANWOVRJQRUPV-UHFFFAOYSA-N
Mol Weight 571.7 g/mol
Molecular Formula C32H49F4NO3
Exact Mass 571.364857 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2MOeiZNC1BK
Name Isonipecotic acid, N-(4-fluoro-2-trifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 571.364857091 u
Formula C32H49F4NO3
InChI InChI=1S/C32H49F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-40-31(39)26-20-22-37(23-21-26)30(38)28-19-18-27(33)25-29(28)32(34,35)36/h18-19,25-26H,2-17,20-24H2,1H3
InChIKey LNANWOVRJQRUPV-UHFFFAOYSA-N
Molecular Weight 571.742 g/mol
SMILES CCCCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C=2C=CC(=CC2C(F)(F)F)F)CC1)=O