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

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Isonipecotic acid, N-(3-fluoro-5-trifluoromethylbenzoyl)-, nonadecyl ester
SpectraBase Compound ID GGjsjMfU16x
InChI InChI=1S/C33H51F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-41-32(40)27-19-21-38(22-20-27)31(39)28-24-29(33(35,36)37)26-30(34)25-28/h24-27H,2-23H2,1H3
InChIKey OWZDEJZCCTUVKO-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 EwpvoB4I2rI
Name Isonipecotic acid, N-(3-fluoro-5-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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-41-32(40)27-19-21-38(22-20-27)31(39)28-24-29(33(35,36)37)26-30(34)25-28/h24-27H,2-23H2,1H3
InChIKey OWZDEJZCCTUVKO-UHFFFAOYSA-N
Molecular Weight 585.769 g/mol
SMILES CCCCCCCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC(=C2)F)=O)CC1)=O