2-[2-(3-fluorophenyl)ethynyl]benzoic acid

C15H9FO2 — CID 101430061

IUPAC2-[2-(3-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccccc1C#Cc1cccc(F)c1
InChIInChI=1S/C15H9FO2/c16-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)15(17)18/h1-7,10H,(H,17,18)
InChIKeyZBWWSDLXSYQDQD-UHFFFAOYSA-N
MW240.23 g/mol
LogP2.92
Rot. Bonds1

About 2-[2-(3-fluorophenyl)ethynyl]benzoic acid

2-[2-(3-fluorophenyl)ethynyl]benzoic acid (PubChem CID 101430061) has the molecular formula C15H9FO2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)ethynyl]benzoic acid
PubChem CID101430061
Molecular FormulaC15H9FO2
Molecular Weight240.23 g/mol
Exact Mass240.06
IUPAC Name2-[2-(3-fluorophenyl)ethynyl]benzoic acid
SMILESO=C(O)c1ccccc1C#Cc1cccc(F)c1
InChIInChI=1S/C15H9FO2/c16-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)15(17)18/h1-7,10H,(H,17,18)
InChIKeyZBWWSDLXSYQDQD-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The IUPAC name of 2-[2-(3-fluorophenyl)ethynyl]benzoic acid (CID 101430061) is 2-[2-(3-fluorophenyl)ethynyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The canonical SMILES for 2-[2-(3-fluorophenyl)ethynyl]benzoic acid is O=C(O)c1ccccc1C#Cc1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)ethynyl]benzoic acid?
The InChIKey is ZBWWSDLXSYQDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FO2/c16-13-6-3-4-11(10-13)8-9-12-5-1-2-7-14(12)15(17)18/h1-7,10H,(H,17,18).
What are the key properties of 2-[2-(3-fluorophenyl)ethynyl]benzoic acid?
2-[2-(3-fluorophenyl)ethynyl]benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)ethynyl]benzoic acid is sourced from PubChem (CID 101430061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).