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

C9H8FNO — CID 70650260

IUPAC1-(5-fluoro-2-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C9H8FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h2,4-6H,1,3H2
InChIKeyQVQNTRWZEHTNDV-UHFFFAOYSA-N
MW165.17 g/mol
LogP1.98
Rot. Bonds3

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

1-(5-fluoro-2-pyridinyl)but-3-en-1-one (PubChem CID 70650260) has the molecular formula C9H8FNO and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)but-3-en-1-one
PubChem CID70650260
Molecular FormulaC9H8FNO
Molecular Weight165.17 g/mol
Exact Mass165.06
IUPAC Name1-(5-fluoro-2-pyridinyl)but-3-en-1-one
SMILESC=CCC(=O)c1ccc(F)cn1
InChIInChI=1S/C9H8FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h2,4-6H,1,3H2
InChIKeyQVQNTRWZEHTNDV-UHFFFAOYSA-N
XLogP1.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-fluoro-2-pyridinyl)oct-7-en-1-one
CID 107008319
1-(5-fluoro-2-pyridinyl)but-3-yn-1-one
CID 79722226
2-(2,6-difluorophenyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 114931398
2-[(5-fluoropyridine-2-carbonyl)-prop-2-enylamino]acetic acid
CID 104638328
1-(5-fluoro-2-pyridinyl)pent-4-yn-1-one
CID 79723515
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
3-[cyclopropyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126542
1-(5-fluoro-2-pyridinyl)-2-(2,4,6-trimethylphenyl)ethanone
CID 79722512
3-(dipropylamino)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126686
5-fluoro-2-(1-fluoro-2-iodoethenyl)pyridine
CID 135126477
1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
3-[cyclohexyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83125834

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)but-3-en-1-one?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)but-3-en-1-one (CID 70650260) is 1-(5-fluoro-2-pyridinyl)but-3-en-1-one.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)but-3-en-1-one?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)but-3-en-1-one is C=CCC(=O)c1ccc(F)cn1.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)but-3-en-1-one?
The InChIKey is QVQNTRWZEHTNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO/c1-2-3-9(12)8-5-4-7(10)6-11-8/h2,4-6H,1,3H2.
What are the key properties of 1-(5-fluoro-2-pyridinyl)but-3-en-1-one?
1-(5-fluoro-2-pyridinyl)but-3-en-1-one has a molecular weight of 165.17 g/mol, XLogP of 1.98, 3 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-en-1-one is sourced from PubChem (CID 70650260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).