1,1,1,4,4,4-hexafluorobutane-2,3-dione

C4F6O2 — CID 2759264

IUPAC1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O2/c5-3(6,7)1(11)2(12)4(8,9)10
InChIKeyZMIDKLPSOSQFSX-UHFFFAOYSA-N
MW194.03 g/mol
LogP1.25
Rot. Bonds1

About 1,1,1,4,4,4-hexafluorobutane-2,3-dione

1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 2759264) has the molecular formula C4F6O2 and a molecular weight of 194.03 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID2759264
Molecular FormulaC4F6O2
Molecular Weight194.03 g/mol
Exact Mass193.98
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C4F6O2/c5-3(6,7)1(11)2(12)4(8,9)10
InChIKeyZMIDKLPSOSQFSX-UHFFFAOYSA-N
XLogP1.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.03
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,1,1,4,4,4-hexafluorobutane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 2759264) is 1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is ZMIDKLPSOSQFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O2/c5-3(6,7)1(11)2(12)4(8,9)10.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,3-dione?
1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 194.03 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 2759264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).