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

C20H29F13 — CID 2782207

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane
SMILESCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H29F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3
InChIKeyBREOHRVZEZMFOB-UHFFFAOYSA-N
MW516.43 g/mol
LogP9.82
Rot. Bonds17

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

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane (PubChem CID 2782207) has the molecular formula C20H29F13 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane
PubChem CID2782207
Molecular FormulaC20H29F13
Molecular Weight516.43 g/mol
Exact Mass516.21
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane
SMILESCCCCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H29F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3
InChIKeyBREOHRVZEZMFOB-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 59.82
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-tridecafluoroicosane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane (CID 2782207) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane is CCCCCCCCCCCCCCC(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-tridecafluoroicosane?
The InChIKey is BREOHRVZEZMFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-14H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoroicosane has a molecular weight of 516.43 g/mol, XLogP of 9.82, 17 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-tridecafluoroicosane is sourced from PubChem (CID 2782207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).