1,1,1,3,3,4,4,4-octafluorobutan-2-one

C4F8O — CID 3429852

IUPAC1,1,1,3,3,4,4,4-octafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9
InChIKeyQJPLLYVRTUXAHZ-UHFFFAOYSA-N
MW216.03 g/mol
LogP2.32
Rot. Bonds1

About 1,1,1,3,3,4,4,4-octafluorobutan-2-one

1,1,1,3,3,4,4,4-octafluorobutan-2-one (PubChem CID 3429852) has the molecular formula C4F8O and a molecular weight of 216.03 g/mol. Its IUPAC name is 1,1,1,3,3,4,4,4-octafluorobutan-2-one.

Molecular Properties

Compound Name1,1,1,3,3,4,4,4-octafluorobutan-2-one
PubChem CID3429852
Molecular FormulaC4F8O
Molecular Weight216.03 g/mol
Exact Mass215.98
IUPAC Name1,1,1,3,3,4,4,4-octafluorobutan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9
InChIKeyQJPLLYVRTUXAHZ-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 52.32
H-Bond Donors ≤ 50
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 1,1,1,3,3,4,4,4-octafluorobutan-2-one?
The IUPAC name of 1,1,1,3,3,4,4,4-octafluorobutan-2-one (CID 3429852) is 1,1,1,3,3,4,4,4-octafluorobutan-2-one.
What is the SMILES notation for 1,1,1,3,3,4,4,4-octafluorobutan-2-one?
The canonical SMILES for 1,1,1,3,3,4,4,4-octafluorobutan-2-one is O=C(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,4,4,4-octafluorobutan-2-one?
The InChIKey is QJPLLYVRTUXAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F8O/c5-2(6,4(10,11)12)1(13)3(7,8)9.
What are the key properties of 1,1,1,3,3,4,4,4-octafluorobutan-2-one?
1,1,1,3,3,4,4,4-octafluorobutan-2-one has a molecular weight of 216.03 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,4,4,4-octafluorobutan-2-one is sourced from PubChem (CID 3429852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).