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L-Valine, N-(2,5-difluorobenzoyl)-, isohexyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(2,5-difluorobenzoyl)-, isohexyl ester
SpectraBase Compound ID 3unYAlvKMsi
InChI InChI=1S/C18H25F2NO3/c1-11(2)6-5-9-24-18(23)16(12(3)4)21-17(22)14-10-13(19)7-8-15(14)20/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,21,22)
InChIKey DIAVCUFXUMIAHQ-UHFFFAOYSA-N
Mol Weight 341.4 g/mol
Molecular Formula C18H25F2NO3
Exact Mass 341.18025 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1FfLBFdu58d
Name L-Valine, N-(2,5-difluorobenzoyl)-, isohexyl ester
Comments Computed using HOSE algorithm
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Exact Mass 341.180249992 u
Formula C18H25F2NO3
InChI InChI=1S/C18H25F2NO3/c1-11(2)6-5-9-24-18(23)16(12(3)4)21-17(22)14-10-13(19)7-8-15(14)20/h7-8,10-12,16H,5-6,9H2,1-4H3,(H,21,22)
InChIKey DIAVCUFXUMIAHQ-UHFFFAOYSA-N
Molecular Weight 341.399 g/mol
SMILES C1(=CC=C(C(=C1)C(NC(C(C)C)C(=O)OCCCC(C)C)=O)F)F