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L-Valine, N-(2,6-difluorobenzoyl)-, isohexyl ester

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L-Valine, N-(2,6-difluorobenzoyl)-, isohexyl ester
SpectraBase Compound ID B8mTtaSFpE1
InChI InChI=1S/C18H25F2NO3/c1-11(2)7-6-10-24-18(23)16(12(3)4)21-17(22)15-13(19)8-5-9-14(15)20/h5,8-9,11-12,16H,6-7,10H2,1-4H3,(H,21,22)
InChIKey NRXNYOZOTNWPFW-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 CIfOCgomi8P
Name L-Valine, N-(2,6-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)7-6-10-24-18(23)16(12(3)4)21-17(22)15-13(19)8-5-9-14(15)20/h5,8-9,11-12,16H,6-7,10H2,1-4H3,(H,21,22)
InChIKey NRXNYOZOTNWPFW-UHFFFAOYSA-N
Molecular Weight 341.399 g/mol
SMILES C(C(C)C)(C(=O)OCCCC(C)C)NC(=O)C1=C(C=CC=C1F)F