1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane

C12H13F13 — CID 3028220

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13/c1-2-3-4-5-6-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3
InChIKeyUXOMJEKWJPXIKA-UHFFFAOYSA-N
MW404.21 g/mol
LogP6.70
Rot. Bonds9

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane (PubChem CID 3028220) has the molecular formula C12H13F13 and a molecular weight of 404.21 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane
PubChem CID3028220
Molecular FormulaC12H13F13
Molecular Weight404.21 g/mol
Exact Mass404.08
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane
SMILESCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H13F13/c1-2-3-4-5-6-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3
InChIKeyUXOMJEKWJPXIKA-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-tridecafluorododecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane (CID 3028220) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane is CCCCCCC(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-tridecafluorododecane?
The InChIKey is UXOMJEKWJPXIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F13/c1-2-3-4-5-6-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorododecane has a molecular weight of 404.21 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 0 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-tridecafluorododecane is sourced from PubChem (CID 3028220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).