3-(4-fluorophenyl)-3-oxopropanamide

C9H8FNO2 — CID 2806066

IUPAC3-(4-fluorophenyl)-3-oxopropanamide
SMILESNC(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)
InChIKeyOCMBRGOMXXXXHT-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.88
Rot. Bonds3

About 3-(4-fluorophenyl)-3-oxopropanamide

3-(4-fluorophenyl)-3-oxopropanamide (PubChem CID 2806066) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-oxopropanamide
PubChem CID2806066
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name3-(4-fluorophenyl)-3-oxopropanamide
SMILESNC(=O)CC(=O)c1ccc(F)cc1
InChIInChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13)
InChIKeyOCMBRGOMXXXXHT-UHFFFAOYSA-N
XLogP0.88
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-3-oxopropanamide 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 3-(4-fluorophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-fluorophenyl)-3-oxopropanamide (CID 2806066) is 3-(4-fluorophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-fluorophenyl)-3-oxopropanamide is NC(=O)CC(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-oxopropanamide?
The InChIKey is OCMBRGOMXXXXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4H,5H2,(H2,11,13).
What are the key properties of 3-(4-fluorophenyl)-3-oxopropanamide?
3-(4-fluorophenyl)-3-oxopropanamide has a molecular weight of 181.17 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 2806066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).