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N-benzoyl-N'-trifluoroacetyl-1,12-diaminododecane

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N-benzoyl-N'-trifluoroacetyl-1,12-diaminododecane
SpectraBase Compound ID H5bLACrXCJL
InChI InChI=1S/C21H31F3N2O2/c22-21(23,24)20(28)26-17-13-8-6-4-2-1-3-5-7-12-16-25-19(27)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H,25,27)(H,26,28)
InChIKey BSVDIATWTUNMIO-UHFFFAOYSA-N
Mol Weight 400.49 g/mol
Molecular Formula C21H31F3N2O2
Exact Mass 400.233763 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID VqeAvaY3Rs
Name N-Benzoyl-N'-trifluoroacetyl-1,12-diaminododecane
Comments Computed using HOSE algorithm
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Exact Mass 400.233762733 u
Formula C21H31F3N2O2
InChI InChI=1S/C21H31F3N2O2/c22-21(23,24)20(28)26-17-13-8-6-4-2-1-3-5-7-12-16-25-19(27)18-14-10-9-11-15-18/h9-11,14-15H,1-8,12-13,16-17H2,(H,25,27)(H,26,28)
InChIKey BSVDIATWTUNMIO-UHFFFAOYSA-N
Molecular Weight 400.486 g/mol
SMILES C(CCCCCCCCCCCNC(C=1C=CC=CC1)=O)NC(=O)C(F)(F)F