1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione

C14H15BrFNO2 — CID 70379874

IUPAC1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione
SMILESO=C(CC(=O)C1CCNCC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO2/c15-10-1-2-11(12(16)7-10)14(19)8-13(18)9-3-5-17-6-4-9/h1-2,7,9,17H,3-6,8H2
InChIKeyVEYOJHBOTXFBKV-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.73
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione

1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione (PubChem CID 70379874) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione
PubChem CID70379874
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione
SMILESO=C(CC(=O)C1CCNCC1)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO2/c15-10-1-2-11(12(16)7-10)14(19)8-13(18)9-3-5-17-6-4-9/h1-2,7,9,17H,3-6,8H2
InChIKeyVEYOJHBOTXFBKV-UHFFFAOYSA-N
XLogP2.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-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-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione (CID 70379874) is 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione is O=C(CC(=O)C1CCNCC1)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione?
The InChIKey is VEYOJHBOTXFBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c15-10-1-2-11(12(16)7-10)14(19)8-13(18)9-3-5-17-6-4-9/h1-2,7,9,17H,3-6,8H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione?
1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione has a molecular weight of 328.18 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-piperidin-4-ylpropane-1,3-dione is sourced from PubChem (CID 70379874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).