1-(4-fluoro-2-methylphenyl)butane-1,3-dione

C11H11FO2 — CID 55262326

IUPAC1-(4-fluoro-2-methylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H11FO2/c1-7-5-9(12)3-4-10(7)11(14)6-8(2)13/h3-5H,6H2,1-2H3
InChIKeyALALPEOVTJDLLN-UHFFFAOYSA-N
MW194.20 g/mol
LogP2.30
Rot. Bonds3

About 1-(4-fluoro-2-methylphenyl)butane-1,3-dione

1-(4-fluoro-2-methylphenyl)butane-1,3-dione (PubChem CID 55262326) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)butane-1,3-dione
PubChem CID55262326
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Name1-(4-fluoro-2-methylphenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(F)cc1C
InChIInChI=1S/C11H11FO2/c1-7-5-9(12)3-4-10(7)11(14)6-8(2)13/h3-5H,6H2,1-2H3
InChIKeyALALPEOVTJDLLN-UHFFFAOYSA-N
XLogP2.30
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.30
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-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
1-[2,5-dimethyl-4-(3-oxobutanoyl)phenyl]butane-1,3-dione
CID 144612381
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 79954422
1-(4-fluoro-2-methylphenyl)-4-(methylamino)butan-1-one
CID 116555760
1-(4-fluoro-2-methylphenyl)hexan-1-one
CID 71197787
1-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)ethanone
CID 116589629
N'-acetyl-4-fluoro-2-methylbenzohydrazide
CID 115745372
4-amino-1-(4-fluoro-2-methylphenyl)-4-methylpentan-1-one
CID 116571504
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
1-(4-fluoro-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105095672
3-(ethylamino)-1-(4-fluoro-2-methylphenyl)butan-1-one
CID 116566877

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)butane-1,3-dione?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)butane-1,3-dione (CID 55262326) is 1-(4-fluoro-2-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)butane-1,3-dione?
The InChIKey is ALALPEOVTJDLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO2/c1-7-5-9(12)3-4-10(7)11(14)6-8(2)13/h3-5H,6H2,1-2H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)butane-1,3-dione?
1-(4-fluoro-2-methylphenyl)butane-1,3-dione has a molecular weight of 194.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 55262326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).