3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol

C21H28F16O13 — CID 169009146

IUPAC3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol
SMILESOCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)CO
InChIInChI=1S/C21H28F16O13/c22-14(23,7-43-3-11(40)1-38)47-18(30,31)20(34,35)49-16(26,27)9-45-5-13(42)6-46-10-17(28,29)50-21(36,37)19(32,33)48-15(24,25)8-44-4-12(41)2-39/h11-13,38-42H,1-10H2
InChIKeyQBNGRMPLHKHDRG-UHFFFAOYSA-N
MW792.41 g/mol
LogP1.93
Rot. Bonds28

About 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol

3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol (PubChem CID 169009146) has the molecular formula C21H28F16O13 and a molecular weight of 792.41 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol
PubChem CID169009146
Molecular FormulaC21H28F16O13
Molecular Weight792.41 g/mol
Exact Mass792.13
IUPAC Name3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol
SMILESOCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)CO
InChIInChI=1S/C21H28F16O13/c22-14(23,7-43-3-11(40)1-38)47-18(30,31)20(34,35)49-16(26,27)9-45-5-13(42)6-46-10-17(28,29)50-21(36,37)19(32,33)48-15(24,25)8-44-4-12(41)2-39/h11-13,38-42H,1-10H2
InChIKeyQBNGRMPLHKHDRG-UHFFFAOYSA-N
XLogP1.93
TPSA174.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.41
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol?
The IUPAC name of 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol (CID 169009146) is 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol is OCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)COCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)COCC(O)CO.
What is the InChIKey of 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol?
The InChIKey is QBNGRMPLHKHDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F16O13/c22-14(23,7-43-3-11(40)1-38)47-18(30,31)20(34,35)49-16(26,27)9-45-5-13(42)6-46-10-17(28,29)50-21(36,37)19(32,33)48-15(24,25)8-44-4-12(41)2-39/h11-13,38-42H,1-10H2.
What are the key properties of 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol?
3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol has a molecular weight of 792.41 g/mol, XLogP of 1.93, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]-2-hydroxypropoxy]-1,1-difluoroethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethoxy]propane-1,2-diol is sourced from PubChem (CID 169009146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).