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Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, decyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, decyl ester
SpectraBase Compound ID AalP1W6uXl5
InChI InChI=1S/C24H34F3NO3/c1-2-3-4-5-6-7-8-11-18-31-23(30)19-14-16-28(17-15-19)22(29)20-12-9-10-13-21(20)24(25,26)27/h9-10,12-13,19H,2-8,11,14-18H2,1H3
InChIKey PTQVJPUSVFSEGC-UHFFFAOYSA-N
Mol Weight 441.5 g/mol
Molecular Formula C24H34F3NO3
Exact Mass 441.249078 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9w2tctPoF6H
Name Isonipecotic acid, N-(2-trifluoromethylbenzoyl)-, decyl ester
Comments Computed using HOSE algorithm
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Exact Mass 441.249078445 u
Formula C24H34F3NO3
InChI InChI=1S/C24H34F3NO3/c1-2-3-4-5-6-7-8-11-18-31-23(30)19-14-16-28(17-15-19)22(29)20-12-9-10-13-21(20)24(25,26)27/h9-10,12-13,19H,2-8,11,14-18H2,1H3
InChIKey PTQVJPUSVFSEGC-UHFFFAOYSA-N
Molecular Weight 441.535 g/mol
SMILES CCCCCCCCCCOC(C1CCN(C(C2=C(C(F)(F)F)C=CC=C2)=O)CC1)=O