4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one

C11H9FO2 — CID 22949933

IUPAC4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one
SMILESCOc1ccc(CC(=O)C#CF)cc1
InChIInChI=1S/C11H9FO2/c1-14-11-4-2-9(3-5-11)8-10(13)6-7-12/h2-5H,8H2,1H3
InChIKeyMEJXMQHQUNHWCL-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.74
Rot. Bonds3

About 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one

4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one (PubChem CID 22949933) has the molecular formula C11H9FO2 and a molecular weight of 192.19 g/mol. Its IUPAC name is 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one.

Molecular Properties

Compound Name4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one
PubChem CID22949933
Molecular FormulaC11H9FO2
Molecular Weight192.19 g/mol
Exact Mass192.06
IUPAC Name4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one
SMILESCOc1ccc(CC(=O)C#CF)cc1
InChIInChI=1S/C11H9FO2/c1-14-11-4-2-9(3-5-11)8-10(13)6-7-12/h2-5H,8H2,1H3
InChIKeyMEJXMQHQUNHWCL-UHFFFAOYSA-N
XLogP1.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
1-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 641829
1-bromo-3-(4-methoxyphenyl)propan-2-one
CID 15325008
2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 813075
1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethanone
CID 80530028
4-[2-(4-methoxyphenyl)-2-oxoethyl]benzamide
CID 11673420
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 108538633
1-(4-methoxyphenyl)-2-(4-propylphenyl)ethanone
CID 71380079
3-[2-(4-methoxyphenyl)acetyl]oxypropyl 2-(4-methoxyphenyl)acetate
CID 55393887
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
1-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)ethanone
CID 61055289
(Z)-3-fluoro-2-[(4-methoxyphenyl)methyl]prop-2-enamide;hydrochloride
CID 175784695

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one?
The IUPAC name of 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one (CID 22949933) is 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one.
What is the SMILES notation for 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one?
The canonical SMILES for 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one is COc1ccc(CC(=O)C#CF)cc1.
What is the InChIKey of 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one?
The InChIKey is MEJXMQHQUNHWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FO2/c1-14-11-4-2-9(3-5-11)8-10(13)6-7-12/h2-5H,8H2,1H3.
What are the key properties of 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one?
4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one has a molecular weight of 192.19 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-methoxyphenyl)but-3-yn-2-one is sourced from PubChem (CID 22949933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).