4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one

C9H9ClFNO — CID 66046590

IUPAC4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one
SMILESO=C(CCCCl)c1cncc(F)c1
InChIInChI=1S/C9H9ClFNO/c10-3-1-2-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H2
InChIKeyFSLPJGQYYJWHAB-UHFFFAOYSA-N
MW201.63 g/mol
LogP2.42
Rot. Bonds4

About 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one

4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one (PubChem CID 66046590) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one
PubChem CID66046590
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one
SMILESO=C(CCCCl)c1cncc(F)c1
InChIInChI=1S/C9H9ClFNO/c10-3-1-2-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H2
InChIKeyFSLPJGQYYJWHAB-UHFFFAOYSA-N
XLogP2.42
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-(5-fluoro-3-pyridinyl)butan-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 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one?
The IUPAC name of 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one (CID 66046590) is 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one is O=C(CCCCl)c1cncc(F)c1.
What is the InChIKey of 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one?
The InChIKey is FSLPJGQYYJWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO/c10-3-1-2-9(13)7-4-8(11)6-12-5-7/h4-6H,1-3H2.
What are the key properties of 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one?
4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one has a molecular weight of 201.63 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(5-fluoro-3-pyridinyl)butan-1-one is sourced from PubChem (CID 66046590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).