1-(5-fluoro-2-pyridinyl)but-3-yn-1-one

C9H6FNO — CID 79722226

IUPAC1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C9H6FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h1,4-6H,3H2
InChIKeyVINOOIHBJUTXRK-UHFFFAOYSA-N
MW163.15 g/mol
LogP1.43
Rot. Bonds2

About 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one

1-(5-fluoro-2-pyridinyl)but-3-yn-1-one (PubChem CID 79722226) has the molecular formula C9H6FNO and a molecular weight of 163.15 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
PubChem CID79722226
Molecular FormulaC9H6FNO
Molecular Weight163.15 g/mol
Exact Mass163.04
IUPAC Name1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C9H6FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h1,4-6H,3H2
InChIKeyVINOOIHBJUTXRK-UHFFFAOYSA-N
XLogP1.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-fluoro-2-pyridinyl)but-3-yn-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

Related Compounds

1-(5-fluoro-2-pyridinyl)pent-4-yn-1-one
CID 79723515
1-(5-fluoro-2-pyridinyl)but-3-en-1-one
CID 70650260
2-(2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 114931398
3-(dipropylamino)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126686
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
1-(5-fluoro-2-pyridinyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 79722512
cycloheptyl-(5-fluoro-2-pyridinyl)methanone
CID 82931790
1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
1-(5-fluoro-2-pyridinyl)oct-7-en-1-one
CID 107008319
3-[cyclopropyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126542
1-(5-fluoro-2-pyridinyl)-2-(thiadiazol-4-yl)ethanone
CID 130550310
(4-ethylcyclohexyl)-(5-fluoro-2-pyridinyl)methanone
CID 79723336

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one (CID 79722226) is 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one is C#CCC(=O)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one?
The InChIKey is VINOOIHBJUTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h1,4-6H,3H2.
What are the key properties of 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one?
1-(5-fluoro-2-pyridinyl)but-3-yn-1-one has a molecular weight of 163.15 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)but-3-yn-1-one is sourced from PubChem (CID 79722226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).