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Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester
SpectraBase Compound ID 3hnIpGI3v1x
InChI InChI=1S/C28H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-35-27(34)23-17-19-32(20-18-23)26(33)24-15-14-16-25(22-24)28(29,30)31/h14-16,22-23H,2-13,17-21H2,1H3
InChIKey KLENRVRIPPMERB-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 2OOgeIsuvrI
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, tetradecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 497.311678702 u
Formula C28H42F3NO3
InChI InChI=1S/C28H42F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-35-27(34)23-17-19-32(20-18-23)26(33)24-15-14-16-25(22-24)28(29,30)31/h14-16,22-23H,2-13,17-21H2,1H3
InChIKey KLENRVRIPPMERB-UHFFFAOYSA-N
Molecular Weight 497.643 g/mol
SMILES CCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2)=O)CC1)=O