(2-fluorophenyl) 2-oxopropanoate

C9H7FO3 — CID 54044054

IUPAC(2-fluorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccccc1F
InChIInChI=1S/C9H7FO3/c1-6(11)9(12)13-8-5-3-2-4-7(8)10/h2-5H,1H3
InChIKeyLOHRJPLQFLBYEW-UHFFFAOYSA-N
MW182.15 g/mol
LogP1.32
Rot. Bonds2

About (2-fluorophenyl) 2-oxopropanoate

(2-fluorophenyl) 2-oxopropanoate (PubChem CID 54044054) has the molecular formula C9H7FO3 and a molecular weight of 182.15 g/mol. Its IUPAC name is (2-fluorophenyl) 2-oxopropanoate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-oxopropanoate
PubChem CID54044054
Molecular FormulaC9H7FO3
Molecular Weight182.15 g/mol
Exact Mass182.04
IUPAC Name(2-fluorophenyl) 2-oxopropanoate
SMILESCC(=O)C(=O)Oc1ccccc1F
InChIInChI=1S/C9H7FO3/c1-6(11)9(12)13-8-5-3-2-4-7(8)10/h2-5H,1H3
InChIKeyLOHRJPLQFLBYEW-UHFFFAOYSA-N
XLogP1.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-fluorophenyl) 2-oxopropanoate 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 (2-fluorophenyl) 2-oxopropanoate?
The IUPAC name of (2-fluorophenyl) 2-oxopropanoate (CID 54044054) is (2-fluorophenyl) 2-oxopropanoate.
What is the SMILES notation for (2-fluorophenyl) 2-oxopropanoate?
The canonical SMILES for (2-fluorophenyl) 2-oxopropanoate is CC(=O)C(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 2-oxopropanoate?
The InChIKey is LOHRJPLQFLBYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO3/c1-6(11)9(12)13-8-5-3-2-4-7(8)10/h2-5H,1H3.
What are the key properties of (2-fluorophenyl) 2-oxopropanoate?
(2-fluorophenyl) 2-oxopropanoate has a molecular weight of 182.15 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-oxopropanoate is sourced from PubChem (CID 54044054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).