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Warfarin, pentafluoropropionate

View entire compound with spectra: 1 NMR

Warfarin, pentafluoropropionate
SpectraBase Compound ID 8FNC6KZatQI
InChI InChI=1S/C22H15F5O5/c1-12(28)11-15(13-7-3-2-4-8-13)17-18(32-20(30)21(23,24)22(25,26)27)14-9-5-6-10-16(14)31-19(17)29/h2-10,15H,11H2,1H3
InChIKey VDGXHNJCRNROJR-UHFFFAOYSA-N
Mol Weight 454.35 g/mol
Molecular Formula C22H15F5O5
Exact Mass 454.083964 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Dwny11IRNsp
Name Warfarin, pentafluoropropionate
Comments Computed using HOSE algorithm
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Exact Mass 454.083964393 u
Formula C22H15F5O5
InChI InChI=1S/C22H15F5O5/c1-12(28)11-15(13-7-3-2-4-8-13)17-18(32-20(30)21(23,24)22(25,26)27)14-9-5-6-10-16(14)31-19(17)29/h2-10,15H,11H2,1H3
InChIKey VDGXHNJCRNROJR-UHFFFAOYSA-N
Molecular Weight 454.349 g/mol
SMILES C1(=C(C2=CC=CC=C2OC1=O)OC(C(C(F)(F)F)(F)F)=O)C(CC(=O)C)C1=CC=CC=C1