3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid

C6H3F9O2 — CID 15544178

IUPAC3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O2/c7-3(8,1-2(16)17)4(9,10)5(11,12)6(13,14)15/h1H2,(H,16,17)
InChIKeyPMNVMTIBUIRJHZ-UHFFFAOYSA-N
MW278.07 g/mol
LogP2.93
Rot. Bonds4

About 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid

3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid (PubChem CID 15544178) has the molecular formula C6H3F9O2 and a molecular weight of 278.07 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid
PubChem CID15544178
Molecular FormulaC6H3F9O2
Molecular Weight278.07 g/mol
Exact Mass278.00
IUPAC Name3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid
SMILESO=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O2/c7-3(8,1-2(16)17)4(9,10)5(11,12)6(13,14)15/h1H2,(H,16,17)
InChIKeyPMNVMTIBUIRJHZ-UHFFFAOYSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.07
LogP ≤ 52.93
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 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid?
The IUPAC name of 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid (CID 15544178) is 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid.
What is the SMILES notation for 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid?
The canonical SMILES for 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid is O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid?
The InChIKey is PMNVMTIBUIRJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9O2/c7-3(8,1-2(16)17)4(9,10)5(11,12)6(13,14)15/h1H2,(H,16,17).
What are the key properties of 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid?
3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid has a molecular weight of 278.07 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid is sourced from PubChem (CID 15544178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).