4-fluoro-1-phenylbut-2-yn-1-one

C10H7FO — CID 67741597

IUPAC4-fluoro-1-phenylbut-2-yn-1-one
SMILESO=C(C#CCF)c1ccccc1
InChIInChI=1S/C10H7FO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKeyPYHUWQDGAJMQLA-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.84
Rot. Bonds1

About 4-fluoro-1-phenylbut-2-yn-1-one

4-fluoro-1-phenylbut-2-yn-1-one (PubChem CID 67741597) has the molecular formula C10H7FO and a molecular weight of 162.16 g/mol. Its IUPAC name is 4-fluoro-1-phenylbut-2-yn-1-one.

Molecular Properties

Compound Name4-fluoro-1-phenylbut-2-yn-1-one
PubChem CID67741597
Molecular FormulaC10H7FO
Molecular Weight162.16 g/mol
Exact Mass162.05
IUPAC Name4-fluoro-1-phenylbut-2-yn-1-one
SMILESO=C(C#CCF)c1ccccc1
InChIInChI=1S/C10H7FO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,8H2
InChIKeyPYHUWQDGAJMQLA-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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4-fluoro-1-phenylpent-2-yn-1-one
CID 73407849
3-(2-fluorophenyl)-1-phenylprop-2-yn-1-one
CID 134860458
3-(4-hydroxyphenyl)-1-phenylprop-2-yn-1-one
CID 11481454
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CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
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1-phenyl-5-trimethylsilylpenta-2,4-diyn-1-one
CID 15953221
4-tert-butyl-4-hydroxy-5,5-dimethyl-1-phenylhex-2-yn-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-phenylbut-2-yn-1-one?
The IUPAC name of 4-fluoro-1-phenylbut-2-yn-1-one (CID 67741597) is 4-fluoro-1-phenylbut-2-yn-1-one.
What is the SMILES notation for 4-fluoro-1-phenylbut-2-yn-1-one?
The canonical SMILES for 4-fluoro-1-phenylbut-2-yn-1-one is O=C(C#CCF)c1ccccc1.
What is the InChIKey of 4-fluoro-1-phenylbut-2-yn-1-one?
The InChIKey is PYHUWQDGAJMQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,8H2.
What are the key properties of 4-fluoro-1-phenylbut-2-yn-1-one?
4-fluoro-1-phenylbut-2-yn-1-one has a molecular weight of 162.16 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-phenylbut-2-yn-1-one is sourced from PubChem (CID 67741597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).