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Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, nonadecyl ester

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Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, nonadecyl ester
SpectraBase Compound ID J24YS0cWIds
InChI InChI=1S/C33H51F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-41-32(40)27-21-23-38(24-22-27)31(39)28-19-20-29(30(34)26-28)33(35,36)37/h19-20,26-27H,2-18,21-25H2,1H3
InChIKey BZHXPGSVOYAMCZ-UHFFFAOYSA-N
Mol Weight 585.8 g/mol
Molecular Formula C33H51F4NO3
Exact Mass 585.380507 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4rF0Z8EvNjB
Name Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, nonadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 585.380507155 u
Formula C33H51F4NO3
InChI InChI=1S/C33H51F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-41-32(40)27-21-23-38(24-22-27)31(39)28-19-20-29(30(34)26-28)33(35,36)37/h19-20,26-27H,2-18,21-25H2,1H3
InChIKey BZHXPGSVOYAMCZ-UHFFFAOYSA-N
Molecular Weight 585.769 g/mol
SMILES CCCCCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)C(F)(F)F)CC1)=O