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

C8H5F13 — CID 2776163

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
InChIKeySKRWRXWNQFQGRU-UHFFFAOYSA-N
MW348.10 g/mol
LogP5.14
Rot. Bonds5

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

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 2776163) has the molecular formula C8H5F13 and a molecular weight of 348.10 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID2776163
Molecular FormulaC8H5F13
Molecular Weight348.10 g/mol
Exact Mass348.02
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3
InChIKeySKRWRXWNQFQGRU-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.10
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Perfluorohexyloctane
CID 10477896
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Heptadecafluorooctane
CID 101652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-Heneicosafluorodecane
CID 120226
1H,8H-Perfluorooctane
CID 2776271
Octane, ethylheptadecafluoro-
CID 53588
1-(Perfluorohexyl)decane
CID 197559
1-(Perfluoroheptyl)-2-iodopropane
CID 2775183
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodononane
CID 2778812
1-(Perfluoro-n-octyl)dodecane
CID 2782209
Perfluorobutylpentane
CID 22002932
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoroicosane
CID 2782207
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluorododecane
CID 3028220

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 2776163) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is CCC(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-tridecafluorooctane?
The InChIKey is SKRWRXWNQFQGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13/c1-2-3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 348.10 g/mol, XLogP of 5.14, 5 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-tridecafluorooctane is sourced from PubChem (CID 2776163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).