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5-Fluoro-2-trifluoromethylbenzoic acid, 2-tridecyl ester

View entire compound with spectra: 1 NMR

5-Fluoro-2-trifluoromethylbenzoic acid, 2-tridecyl ester
SpectraBase Compound ID EYR8btub9nJ
InChI InChI=1S/C21H30F4O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)27-20(26)18-15-17(22)13-14-19(18)21(23,24)25/h13-16H,3-12H2,1-2H3
InChIKey KKNNCELVWRGWHP-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 9LtL7tIREsy
Name 5-Fluoro-2-trifluoromethylbenzoic acid, 2-tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 390.218192856 u
Formula C21H30F4O2
InChI InChI=1S/C21H30F4O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)27-20(26)18-15-17(22)13-14-19(18)21(23,24)25/h13-16H,3-12H2,1-2H3
InChIKey KKNNCELVWRGWHP-UHFFFAOYSA-N
Molecular Weight 390.463 g/mol
SMILES C1=C(C(=CC(=C1)F)C(OC(C)CCCCCCCCCCC)=O)C(F)(F)F