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Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester
SpectraBase Compound ID HvrwkzbGfV
InChI InChI=1S/C17H19F4NO3/c1-2-9-25-16(24)11-5-7-22(8-6-11)15(23)13-10-12(17(19,20)21)3-4-14(13)18/h3-4,10-11H,2,5-9H2,1H3
InChIKey VPMSJEGKCIVQTA-UHFFFAOYSA-N
Mol Weight 361.34 g/mol
Molecular Formula C17H19F4NO3
Exact Mass 361.130106 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8hiW5wTS2OI
Name Isonipecotic acid, N-(2-fluoro-5-trifluoromethylbenzoyl)-, propyl ester
Comments Computed using HOSE algorithm
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Exact Mass 361.130106125 u
Formula C17H19F4NO3
InChI InChI=1S/C17H19F4NO3/c1-2-9-25-16(24)11-5-7-22(8-6-11)15(23)13-10-12(17(19,20)21)3-4-14(13)18/h3-4,10-11H,2,5-9H2,1H3
InChIKey VPMSJEGKCIVQTA-UHFFFAOYSA-N
Molecular Weight 361.337 g/mol
SMILES CCCOC(C1CCN(C(C2=CC(C(F)(F)F)=CC=C2F)=O)CC1)=O