1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane

C16H21F13O — CID 18787823

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane
SMILESCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13O/c1-2-3-4-5-6-7-9-30-10-8-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3
InChIKeyQSFVKSSVKFVLCH-UHFFFAOYSA-N
MW476.32 g/mol
LogP7.49
Rot. Bonds14

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane (PubChem CID 18787823) has the molecular formula C16H21F13O and a molecular weight of 476.32 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane
PubChem CID18787823
Molecular FormulaC16H21F13O
Molecular Weight476.32 g/mol
Exact Mass476.14
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane
SMILESCCCCCCCCOCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H21F13O/c1-2-3-4-5-6-7-9-30-10-8-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3
InChIKeyQSFVKSSVKFVLCH-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.32
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-tridecafluoro-8-octoxyoctane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane (CID 18787823) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane is CCCCCCCCOCCC(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-8-octoxyoctane?
The InChIKey is QSFVKSSVKFVLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F13O/c1-2-3-4-5-6-7-9-30-10-8-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h2-10H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-octoxyoctane has a molecular weight of 476.32 g/mol, XLogP of 7.49, 14 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-8-octoxyoctane is sourced from PubChem (CID 18787823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).