1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one

C8H7BrFNO — CID 59824984

IUPAC1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(Br)cnc1F
InChIInChI=1S/C8H7BrFNO/c1-2-7(12)6-3-5(9)4-11-8(6)10/h3-4H,2H2,1H3
InChIKeyQZTIFEVONRVSJU-UHFFFAOYSA-N
MW232.05 g/mol
LogP2.58
Rot. Bonds2

About 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one

1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one (PubChem CID 59824984) has the molecular formula C8H7BrFNO and a molecular weight of 232.05 g/mol. Its IUPAC name is 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one
PubChem CID59824984
Molecular FormulaC8H7BrFNO
Molecular Weight232.05 g/mol
Exact Mass230.97
IUPAC Name1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(Br)cnc1F
InChIInChI=1S/C8H7BrFNO/c1-2-7(12)6-3-5(9)4-11-8(6)10/h3-4H,2H2,1H3
InChIKeyQZTIFEVONRVSJU-UHFFFAOYSA-N
XLogP2.58
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one 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-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one (CID 59824984) is 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one is CCC(=O)c1cc(Br)cnc1F.
What is the InChIKey of 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one?
The InChIKey is QZTIFEVONRVSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO/c1-2-7(12)6-3-5(9)4-11-8(6)10/h3-4H,2H2,1H3.
What are the key properties of 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one?
1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one has a molecular weight of 232.05 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluoro-3-pyridinyl)propan-1-one is sourced from PubChem (CID 59824984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).