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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID JSTIyetBKEk
InChI InChI=1S/C29H44F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-36-28(35)24-18-20-33(21-19-24)27(34)25-16-15-17-26(23-25)29(30,31)32/h15-17,23-24H,2-14,18-22H2,1H3
InChIKey INVCKMRXPAHYMC-UHFFFAOYSA-N
Mol Weight 511.7 g/mol
Molecular Formula C29H44F3NO3
Exact Mass 511.327329 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JEwqaiD9fhM
Name Isonipecotic acid, N-(3-trifluoromethylbenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 511.327328767 u
Formula C29H44F3NO3
InChI InChI=1S/C29H44F3NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-36-28(35)24-18-20-33(21-19-24)27(34)25-16-15-17-26(23-25)29(30,31)32/h15-17,23-24H,2-14,18-22H2,1H3
InChIKey INVCKMRXPAHYMC-UHFFFAOYSA-N
Molecular Weight 511.670 g/mol
SMILES CCCCCCCCCCCCCCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2)=O)CC1)=O