3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione

C13H15FO2 — CID 58964845

IUPAC3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H15FO2/c1-7-5-8(2)12(11(14)6-7)13(9(3)15)10(4)16/h5-6,13H,1-4H3
InChIKeyHCSVHEIBGIUVSG-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.70
Rot. Bonds3

About 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione

3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione (PubChem CID 58964845) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
PubChem CID58964845
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)c1c(C)cc(C)cc1F
InChIInChI=1S/C13H15FO2/c1-7-5-8(2)12(11(14)6-7)13(9(3)15)10(4)16/h5-6,13H,1-4H3
InChIKeyHCSVHEIBGIUVSG-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.70
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

2-(2-fluoro-4,6-dimethylphenyl)propanoic acid
CID 84773931
3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
CID 84781229
2-(dimethylamino)-1-(2-fluoro-4,6-dimethylphenyl)ethanol
CID 106881116
2,2-difluoro-1-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106883395
1-(2-fluoro-4,6-dimethylphenyl)-2-propan-2-ylsulfanylethanol
CID 106881058
N-(2-fluoro-4,6-dimethylphenyl)acetamide
CID 126993830
1-(2-fluoro-4,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 106884137
dilithium;2-(2,4,6-trimethylphenyl)propanedioate
CID 139411164
barium(2+);2-(2,4,6-trimethylphenyl)propanedioate
CID 153423889
2-fluoro-2-(2-fluoro-4,6-dimethylphenyl)ethanamine
CID 106882935
3-(diethylamino)-1-(2-fluoro-4,6-dimethylphenyl)propan-1-ol
CID 106881114
1-(2-fluoro-4,6-dimethylphenyl)-4-methoxypentan-1-ol
CID 106884071

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione?
The IUPAC name of 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione (CID 58964845) is 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione.
What is the SMILES notation for 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione?
The canonical SMILES for 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione is CC(=O)C(C(C)=O)c1c(C)cc(C)cc1F.
What is the InChIKey of 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione?
The InChIKey is HCSVHEIBGIUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2/c1-7-5-8(2)12(11(14)6-7)13(9(3)15)10(4)16/h5-6,13H,1-4H3.
What are the key properties of 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione?
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione has a molecular weight of 222.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione is sourced from PubChem (CID 58964845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).