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Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, isohexyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, isohexyl ester
SpectraBase Compound ID AqK6jVNd2kv
InChI InChI=1S/C20H25F4NO3/c1-13(2)5-4-12-28-19(27)14-8-10-25(11-9-14)18(26)15-6-3-7-16(17(15)21)20(22,23)24/h3,6-7,13-14H,4-5,8-12H2,1-2H3
InChIKey RSWQOCFIUMTSDO-UHFFFAOYSA-N
Mol Weight 403.42 g/mol
Molecular Formula C20H25F4NO3
Exact Mass 403.177056 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 54eQOBO3YvI
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 403.177056318 u
Formula C20H25F4NO3
InChI InChI=1S/C20H25F4NO3/c1-13(2)5-4-12-28-19(27)14-8-10-25(11-9-14)18(26)15-6-3-7-16(17(15)21)20(22,23)24/h3,6-7,13-14H,4-5,8-12H2,1-2H3
InChIKey RSWQOCFIUMTSDO-UHFFFAOYSA-N
Molecular Weight 403.418 g/mol
SMILES C(C1=CC=CC(=C1F)C(N1CCC(C(OCCCC(C)C)=O)CC1)=O)(F)(F)F