1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane

C10F22O — CID 12596615

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane
SMILESFC(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)(F)F
InChIInChI=1S/C10F22O/c11-1(12,3(15,16)7(23,24)25)2(13,14)5(19,20)9(29,30)33-10(31,32)6(21,22)4(17,18)8(26,27)28
InChIKeyXCNZCJXAYUIHGB-UHFFFAOYSA-N
MW554.06 g/mol
LogP7.12
Rot. Bonds8

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane (PubChem CID 12596615) has the molecular formula C10F22O and a molecular weight of 554.06 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane
PubChem CID12596615
Molecular FormulaC10F22O
Molecular Weight554.06 g/mol
Exact Mass553.96
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane
SMILESFC(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)(F)F
InChIInChI=1S/C10F22O/c11-1(12,3(15,16)7(23,24)25)2(13,14)5(19,20)9(29,30)33-10(31,32)6(21,22)4(17,18)8(26,27)28
InChIKeyXCNZCJXAYUIHGB-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.06
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane (CID 12596615) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane is FC(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)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane?
The InChIKey is XCNZCJXAYUIHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F22O/c11-1(12,3(15,16)7(23,24)25)2(13,14)5(19,20)9(29,30)33-10(31,32)6(21,22)4(17,18)8(26,27)28.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane has a molecular weight of 554.06 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)hexane is sourced from PubChem (CID 12596615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).