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2-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester

View entire compound with spectra: 1 NMR

2-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester
SpectraBase Compound ID Kh3DkBIXOTf
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-24(30)21-18-17-19-22(23(21)26)25(27,28)29/h17-19H,2-16,20H2,1H3
InChIKey WNKRNLLRNSBKFY-UHFFFAOYSA-N
Mol Weight 446.6 g/mol
Molecular Formula C25H38F4O2
Exact Mass 446.280793 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7IseuhGzRIp
Name 2-Fluoro-3-trifluoromethylbenzoic acid, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 446.280793114 u
Formula C25H38F4O2
InChI InChI=1S/C25H38F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-24(30)21-18-17-19-22(23(21)26)25(27,28)29/h17-19H,2-16,20H2,1H3
InChIKey WNKRNLLRNSBKFY-UHFFFAOYSA-N
Molecular Weight 446.571 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C(=CC=C1)C(F)(F)F)F)=O)CCCCCCC