1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one

C4Cl2F6O — CID 15916242

IUPAC1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one
SMILESO=C(C(F)(Cl)Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C4Cl2F6O/c5-3(6,9)1(13)2(7,8)4(10,11)12
InChIKeyCROPNACMOMFDMX-UHFFFAOYSA-N
MW248.94 g/mol
LogP2.85
Rot. Bonds2

About 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one

1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one (PubChem CID 15916242) has the molecular formula C4Cl2F6O and a molecular weight of 248.94 g/mol. Its IUPAC name is 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one.

Molecular Properties

Compound Name1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one
PubChem CID15916242
Molecular FormulaC4Cl2F6O
Molecular Weight248.94 g/mol
Exact Mass247.92
IUPAC Name1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one
SMILESO=C(C(F)(Cl)Cl)C(F)(F)C(F)(F)F
InChIInChI=1S/C4Cl2F6O/c5-3(6,9)1(13)2(7,8)4(10,11)12
InChIKeyCROPNACMOMFDMX-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.94
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one?
The IUPAC name of 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one (CID 15916242) is 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one.
What is the SMILES notation for 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one?
The canonical SMILES for 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one is O=C(C(F)(Cl)Cl)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one?
The InChIKey is CROPNACMOMFDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl2F6O/c5-3(6,9)1(13)2(7,8)4(10,11)12.
What are the key properties of 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one?
1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one has a molecular weight of 248.94 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-1,3,3,4,4,4-hexafluorobutan-2-one is sourced from PubChem (CID 15916242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).