1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione

C14H13FN2O2 — CID 114065765

IUPAC1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1ccc(F)cc1)C(=O)c1cn(C)cn1
InChIInChI=1S/C14H13FN2O2/c1-9(14(19)12-7-17(2)8-16-12)13(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3
InChIKeyOETUEPUNMPIUOQ-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.26
Rot. Bonds4

About 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione

1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione (PubChem CID 114065765) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione
PubChem CID114065765
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione
SMILESCC(C(=O)c1ccc(F)cc1)C(=O)c1cn(C)cn1
InChIInChI=1S/C14H13FN2O2/c1-9(14(19)12-7-17(2)8-16-12)13(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3
InChIKeyOETUEPUNMPIUOQ-UHFFFAOYSA-N
XLogP2.26
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione (CID 114065765) is 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione is CC(C(=O)c1ccc(F)cc1)C(=O)c1cn(C)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione?
The InChIKey is OETUEPUNMPIUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-9(14(19)12-7-17(2)8-16-12)13(18)10-3-5-11(15)6-4-10/h3-9H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione?
1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione has a molecular weight of 260.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-3-(1-methylimidazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 114065765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).