1-(2,6-difluorophenyl)hexane-1,3-dione

C12H12F2O2 — CID 61393364

IUPAC1-(2,6-difluorophenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H12F2O2/c1-2-4-8(15)7-11(16)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7H2,1H3
InChIKeyXEZRSWBEFZGCAQ-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.91
Rot. Bonds5

About 1-(2,6-difluorophenyl)hexane-1,3-dione

1-(2,6-difluorophenyl)hexane-1,3-dione (PubChem CID 61393364) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)hexane-1,3-dione.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)hexane-1,3-dione
PubChem CID61393364
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name1-(2,6-difluorophenyl)hexane-1,3-dione
SMILESCCCC(=O)CC(=O)c1c(F)cccc1F
InChIInChI=1S/C12H12F2O2/c1-2-4-8(15)7-11(16)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7H2,1H3
InChIKeyXEZRSWBEFZGCAQ-UHFFFAOYSA-N
XLogP2.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(2,6-difluorophenyl)hexane-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,6-difluorophenyl)butane-1,3-dione
CID 43089596
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
1-(2-amino-6-fluorophenyl)butan-1-one
CID 58906429
1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
CID 160628964
1-(2-fluorophenyl)octane-1,3-dione
CID 43138821
2-(2,3-difluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 79522311
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
ethane;1-(2-fluoro-6-hydroxyphenyl)propan-1-one
CID 161428232
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)hexane-1,3-dione?
The IUPAC name of 1-(2,6-difluorophenyl)hexane-1,3-dione (CID 61393364) is 1-(2,6-difluorophenyl)hexane-1,3-dione.
What is the SMILES notation for 1-(2,6-difluorophenyl)hexane-1,3-dione?
The canonical SMILES for 1-(2,6-difluorophenyl)hexane-1,3-dione is CCCC(=O)CC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)hexane-1,3-dione?
The InChIKey is XEZRSWBEFZGCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-2-4-8(15)7-11(16)12-9(13)5-3-6-10(12)14/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)hexane-1,3-dione?
1-(2,6-difluorophenyl)hexane-1,3-dione has a molecular weight of 226.22 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)hexane-1,3-dione is sourced from PubChem (CID 61393364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).