4,4,5,5,6,6,6-heptafluorohexanoic acid

C6H5F7O2 — CID 2774909

IUPAC4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
InChIKeyISFKSWMQWIRDNC-UHFFFAOYSA-N
MW242.09 g/mol
LogP2.68
Rot. Bonds4

About 4,4,5,5,6,6,6-heptafluorohexanoic acid

4,4,5,5,6,6,6-heptafluorohexanoic acid (PubChem CID 2774909) has the molecular formula C6H5F7O2 and a molecular weight of 242.09 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluorohexanoic acid.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluorohexanoic acid
PubChem CID2774909
Molecular FormulaC6H5F7O2
Molecular Weight242.09 g/mol
Exact Mass242.02
IUPAC Name4,4,5,5,6,6,6-heptafluorohexanoic acid
SMILESO=C(O)CCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15)
InChIKeyISFKSWMQWIRDNC-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.09
LogP ≤ 52.68
H-Bond Donors ≤ 51
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 4,4,5,5,6,6,6-heptafluorohexanoic acid?
The IUPAC name of 4,4,5,5,6,6,6-heptafluorohexanoic acid (CID 2774909) is 4,4,5,5,6,6,6-heptafluorohexanoic acid.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluorohexanoic acid?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluorohexanoic acid is O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluorohexanoic acid?
The InChIKey is ISFKSWMQWIRDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O2/c7-4(8,2-1-3(14)15)5(9,10)6(11,12)13/h1-2H2,(H,14,15).
What are the key properties of 4,4,5,5,6,6,6-heptafluorohexanoic acid?
4,4,5,5,6,6,6-heptafluorohexanoic acid has a molecular weight of 242.09 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluorohexanoic acid is sourced from PubChem (CID 2774909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).