1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane

C16H12F22O — CID 139622993

IUPAC1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC
InChIInChI=1S/C16H12F22O/c1-3-5(17)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)39-16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)6(18)4-2/h5-6H,3-4H2,1-2H3
InChIKeyRIEBFYFNLXOCER-UHFFFAOYSA-N
MW638.23 g/mol
LogP8.77
Rot. Bonds14

About 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane

1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane (PubChem CID 139622993) has the molecular formula C16H12F22O and a molecular weight of 638.23 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane
PubChem CID139622993
Molecular FormulaC16H12F22O
Molecular Weight638.23 g/mol
Exact Mass638.05
IUPAC Name1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane
SMILESCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC
InChIInChI=1S/C16H12F22O/c1-3-5(17)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)39-16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)6(18)4-2/h5-6H,3-4H2,1-2H3
InChIKeyRIEBFYFNLXOCER-UHFFFAOYSA-N
XLogP8.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.23
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10-icosafluorotridecane
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane (CID 139622993) is 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane is CCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane?
The InChIKey is RIEBFYFNLXOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F22O/c1-3-5(17)7(19,20)9(23,24)11(27,28)13(31,32)15(35,36)39-16(37,38)14(33,34)12(29,30)10(25,26)8(21,22)6(18)4-2/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane?
1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane has a molecular weight of 638.23 g/mol, XLogP of 8.77, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6-undecafluoro-1-(1,1,2,2,3,3,4,4,5,5,6-undecafluorooctoxy)octane is sourced from PubChem (CID 139622993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).