1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one

C9H8BrF2NO — CID 118670699

IUPAC1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)c1cccc(Br)n1
InChIInChI=1S/C9H8BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4H,5H2,1H3
InChIKeyCUMALIGZOKKXEY-UHFFFAOYSA-N
MW264.07 g/mol
LogP3.07
Rot. Bonds3

About 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one

1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one (PubChem CID 118670699) has the molecular formula C9H8BrF2NO and a molecular weight of 264.07 g/mol. Its IUPAC name is 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one
PubChem CID118670699
Molecular FormulaC9H8BrF2NO
Molecular Weight264.07 g/mol
Exact Mass262.98
IUPAC Name1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)c1cccc(Br)n1
InChIInChI=1S/C9H8BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4H,5H2,1H3
InChIKeyCUMALIGZOKKXEY-UHFFFAOYSA-N
XLogP3.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.07
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-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-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one?
The IUPAC name of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one (CID 118670699) is 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one.
What is the SMILES notation for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one?
The canonical SMILES for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one is CC(F)(F)CC(=O)c1cccc(Br)n1.
What is the InChIKey of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one?
The InChIKey is CUMALIGZOKKXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO/c1-9(11,12)5-7(14)6-3-2-4-8(10)13-6/h2-4H,5H2,1H3.
What are the key properties of 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one?
1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one has a molecular weight of 264.07 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-pyridinyl)-3,3-difluorobutan-1-one is sourced from PubChem (CID 118670699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).