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5-Fluoro-2-trifluoromethylbenzoic acid, tridecyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-2-trifluoromethylbenzoic acid, tridecyl ester
SpectraBase Compound ID JlBNlOW0cWb
InChI InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-27-20(26)18-16-17(22)13-14-19(18)21(23,24)25/h13-14,16H,2-12,15H2,1H3
InChIKey HLGIFRPTQDRIPY-UHFFFAOYSA-N
Mol Weight 390.46 g/mol
Molecular Formula C21H30F4O2
Exact Mass 390.218193 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5q6Anxnp0mF
Name 5-Fluoro-2-trifluoromethylbenzoic acid, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.218192856 u
Formula C21H30F4O2
InChI InChI=1S/C21H30F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-27-20(26)18-16-17(22)13-14-19(18)21(23,24)25/h13-14,16H,2-12,15H2,1H3
InChIKey HLGIFRPTQDRIPY-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C(CCCCCCCCCOC(C1=C(C=CC(=C1)F)C(F)(F)F)=O)CCC