5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid

C14H8FNO2 — CID 53384862

IUPAC5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C14H8FNO2/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(14(17)18)16-9-11/h1-3,6-9H,(H,17,18)
InChIKeyRWBNWQJYOHIZQO-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.32
Rot. Bonds1

About 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid

5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid (PubChem CID 53384862) has the molecular formula C14H8FNO2 and a molecular weight of 241.22 g/mol. Its IUPAC name is 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid
PubChem CID53384862
Molecular FormulaC14H8FNO2
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C14H8FNO2/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(14(17)18)16-9-11/h1-3,6-9H,(H,17,18)
InChIKeyRWBNWQJYOHIZQO-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 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid (CID 53384862) is 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid?
The InChIKey is RWBNWQJYOHIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO2/c15-12-3-1-2-10(8-12)4-5-11-6-7-13(14(17)18)16-9-11/h1-3,6-9H,(H,17,18).
What are the key properties of 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid?
5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic 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 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 53384862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).