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

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, butyl ester
SpectraBase Compound ID GacxVEddeSr
InChI InChI=1S/C18H21F4NO3/c1-2-3-11-26-17(25)12-7-9-23(10-8-12)16(24)13-5-4-6-14(15(13)19)18(20,21)22/h4-6,12H,2-3,7-11H2,1H3
InChIKey MXUPELHLGHGJPZ-UHFFFAOYSA-N
Mol Weight 375.36 g/mol
Molecular Formula C18H21F4NO3
Exact Mass 375.145756 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GdLcJezmrnS
Name Isonipecotic acid, N-(2-fluoro-3-trifluoromethylbenzoyl)-, butyl ester
Comments Computed using HOSE algorithm
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Exact Mass 375.145756189 u
Formula C18H21F4NO3
InChI InChI=1S/C18H21F4NO3/c1-2-3-11-26-17(25)12-7-9-23(10-8-12)16(24)13-5-4-6-14(15(13)19)18(20,21)22/h4-6,12H,2-3,7-11H2,1H3
InChIKey MXUPELHLGHGJPZ-UHFFFAOYSA-N
Molecular Weight 375.364 g/mol
SMILES CCCCOC(C1CCN(C(C2=C(C(C(F)(F)F)=CC=C2)F)=O)CC1)=O