4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid

C14H8FNO2 — CID 162688776

IUPAC4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(F)cn2)cc1
InChIInChI=1S/C14H8FNO2/c15-12-6-8-13(16-9-12)7-3-10-1-4-11(5-2-10)14(17)18/h1-2,4-6,8-9H,(H,17,18)
InChIKeyXCJWFLXZPZHQLQ-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.32
Rot. Bonds1

About 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid

4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid (PubChem CID 162688776) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
PubChem CID162688776
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(F)cn2)cc1
InChIInChI=1S/C14H8FNO2/c15-12-6-8-13(16-9-12)7-3-10-1-4-11(5-2-10)14(17)18/h1-2,4-6,8-9H,(H,17,18)
InChIKeyXCJWFLXZPZHQLQ-UHFFFAOYSA-N
XLogP2.32
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid (CID 162688776) is 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid is O=C(O)c1ccc(C#Cc2ccc(F)cn2)cc1.
What is the InChIKey of 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid?
The InChIKey is XCJWFLXZPZHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c15-12-6-8-13(16-9-12)7-3-10-1-4-11(5-2-10)14(17)18/h1-2,4-6,8-9H,(H,17,18).
What are the key properties of 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid?
4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid has a molecular weight of 241.22 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-pyridinyl)ethynyl]benzoic acid is sourced from PubChem (CID 162688776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).