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Isonipecotic acid, N-pentafluorobenzoyl-, isohexyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-pentafluorobenzoyl-, isohexyl ester
SpectraBase Compound ID 3acgPyZLg2u
InChI InChI=1S/C19H22F5NO3/c1-10(2)4-3-9-28-19(27)11-5-7-25(8-6-11)18(26)12-13(20)15(22)17(24)16(23)14(12)21/h10-11H,3-9H2,1-2H3
InChIKey VTNMSSWOBYEMHN-UHFFFAOYSA-N
Mol Weight 407.38 g/mol
Molecular Formula C19H22F5NO3
Exact Mass 407.151984 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2e694l4in9k
Name Isonipecotic acid, N-pentafluorobenzoyl-, isohexyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 407.151984384 u
Formula C19H22F5NO3
InChI InChI=1S/C19H22F5NO3/c1-10(2)4-3-9-28-19(27)11-5-7-25(8-6-11)18(26)12-13(20)15(22)17(24)16(23)14(12)21/h10-11H,3-9H2,1-2H3
InChIKey VTNMSSWOBYEMHN-UHFFFAOYSA-N
Molecular Weight 407.381 g/mol
SMILES CC(C)CCCOC(C1CCN(C(C2=C(C(=C(F)C(=C2F)F)F)F)=O)CC1)=O