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

C10H8F2O2 — CID 43089596

IUPAC1-(2,6-difluorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(F)cccc1F
InChIInChI=1S/C10H8F2O2/c1-6(13)5-9(14)10-7(11)3-2-4-8(10)12/h2-4H,5H2,1H3
InChIKeyRBDFSMWKJKGOGH-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.13
Rot. Bonds3

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

1-(2,6-difluorophenyl)butane-1,3-dione (PubChem CID 43089596) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)butane-1,3-dione
PubChem CID43089596
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1-(2,6-difluorophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1c(F)cccc1F
InChIInChI=1S/C10H8F2O2/c1-6(13)5-9(14)10-7(11)3-2-4-8(10)12/h2-4H,5H2,1H3
InChIKeyRBDFSMWKJKGOGH-UHFFFAOYSA-N
XLogP2.13
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-methylbut-3-en-1-one
CID 79522478
1-(2-fluorophenyl)butane-1,3-dione
CID 15169784
1-(2,6-difluorophenyl)hexane-1,3-dione
CID 61393364
2-amino-1-(2,6-difluorophenyl)ethanone;hydrochloride
CID 44717362
N-acetyl-2,6-difluorobenzamide
CID 2805165
3-amino-1-(2,6-difluorophenyl)butan-1-one
CID 81462317
methyl 3-oxobutanoate;1,2,3-trifluorobenzene
CID 157368457
1-(2,6-difluorophenyl)octan-1-one
CID 79522078
2-(2,3-difluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 79522311
1-(2,6-difluorophenyl)-3-(1-methylimidazol-4-yl)propane-1,3-dione
CID 107972606
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
CID 160628964
1-[2-fluoro-6-(methylaminomethyl)phenyl]ethanone
CID 166978041

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)butane-1,3-dione?
The IUPAC name of 1-(2,6-difluorophenyl)butane-1,3-dione (CID 43089596) is 1-(2,6-difluorophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(2,6-difluorophenyl)butane-1,3-dione?
The canonical SMILES for 1-(2,6-difluorophenyl)butane-1,3-dione is CC(=O)CC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)butane-1,3-dione?
The InChIKey is RBDFSMWKJKGOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c1-6(13)5-9(14)10-7(11)3-2-4-8(10)12/h2-4H,5H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)butane-1,3-dione?
1-(2,6-difluorophenyl)butane-1,3-dione has a molecular weight of 198.17 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)butane-1,3-dione is sourced from PubChem (CID 43089596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).