2-ethynyl-4-fluoro-2H-furan-5-one

C6H3FO2 — CID 88889975

IUPAC2-ethynyl-4-fluoro-2H-furan-5-one
SMILESC#CC1C=C(F)C(=O)O1
InChIInChI=1S/C6H3FO2/c1-2-4-3-5(7)6(8)9-4/h1,3-4H
InChIKeyKGKMMKAJAGYICI-UHFFFAOYSA-N
MW126.09 g/mol
LogP0.40
Rot. Bonds

About 2-ethynyl-4-fluoro-2H-furan-5-one

2-ethynyl-4-fluoro-2H-furan-5-one (PubChem CID 88889975) has the molecular formula C6H3FO2 and a molecular weight of 126.09 g/mol. Its IUPAC name is 2-ethynyl-4-fluoro-2H-furan-5-one.

Molecular Properties

Compound Name2-ethynyl-4-fluoro-2H-furan-5-one
PubChem CID88889975
Molecular FormulaC6H3FO2
Molecular Weight126.09 g/mol
Exact Mass126.01
IUPAC Name2-ethynyl-4-fluoro-2H-furan-5-one
SMILESC#CC1C=C(F)C(=O)O1
InChIInChI=1S/C6H3FO2/c1-2-4-3-5(7)6(8)9-4/h1,3-4H
InChIKeyKGKMMKAJAGYICI-UHFFFAOYSA-N
XLogP0.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-fluoro-2H-furan-5-one?
The IUPAC name of 2-ethynyl-4-fluoro-2H-furan-5-one (CID 88889975) is 2-ethynyl-4-fluoro-2H-furan-5-one.
What is the SMILES notation for 2-ethynyl-4-fluoro-2H-furan-5-one?
The canonical SMILES for 2-ethynyl-4-fluoro-2H-furan-5-one is C#CC1C=C(F)C(=O)O1.
What is the InChIKey of 2-ethynyl-4-fluoro-2H-furan-5-one?
The InChIKey is KGKMMKAJAGYICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FO2/c1-2-4-3-5(7)6(8)9-4/h1,3-4H.
What are the key properties of 2-ethynyl-4-fluoro-2H-furan-5-one?
2-ethynyl-4-fluoro-2H-furan-5-one has a molecular weight of 126.09 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-fluoro-2H-furan-5-one is sourced from PubChem (CID 88889975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).