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Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, tetradecyl ester

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Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, tetradecyl ester
SpectraBase Compound ID JnFHcgJ38Z4
InChI InChI=1S/C28H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-35-27(34)23-18-20-32(21-19-23)26(33)24-16-13-14-17-25(24)28(29,30)31/h13-14,16-17,23H,2-12,15,18-22H2,1H3
InChIKey JTIDTSWMXMCTBX-UHFFFAOYSA-N
Mol Weight 497.6 g/mol
Molecular Formula C28H42F3NO3
Exact Mass 497.311679 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5tRxXtYGQCr
Name Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, tetradecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 497.311678702 u
Formula C28H42F3NO3
InChI InChI=1S/C28H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-35-27(34)23-18-20-32(21-19-23)26(33)24-16-13-14-17-25(24)28(29,30)31/h13-14,16-17,23H,2-12,15,18-22H2,1H3
InChIKey JTIDTSWMXMCTBX-UHFFFAOYSA-N
Molecular Weight 497.643 g/mol
SMILES CCCCCCCCCCCCCCOC(C1CCN(C(C2=C(C(F)(F)F)C=CC=C2)=O)CC1)=O