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

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Isonipecotic acid, N-(3-fluoro-4-trifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID 8IDMTc5GdQ6
InChI InChI=1S/C30H45F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-38-29(37)24-18-20-35(21-19-24)28(36)25-16-17-26(27(31)23-25)30(32,33)34/h16-17,23-24H,2-15,18-22H2,1H3
InChIKey MJLRNSDSWOSHCS-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

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SpectraBase Spectrum ID IgPGzwXBs2P
Name Isonipecotic acid, N-(3-fluoro-4-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/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-38-29(37)24-18-20-35(21-19-24)28(36)25-16-17-26(27(31)23-25)30(32,33)34/h16-17,23-24H,2-15,18-22H2,1H3
InChIKey MJLRNSDSWOSHCS-UHFFFAOYSA-N
Molecular Weight 543.688 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C1CCN(C(=O)C2=CC=C(C(=C2)F)C(F)(F)F)CC1)=O