4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine

C13H7ClFN — CID 125492773

IUPAC4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine
SMILESFc1cccc(C#Cc2cc(Cl)ccn2)c1
InChIInChI=1S/C13H7ClFN/c14-11-6-7-16-13(9-11)5-4-10-2-1-3-12(15)8-10/h1-3,6-9H
InChIKeyLGUTXPVYSCQLTP-UHFFFAOYSA-N
MW231.66 g/mol
LogP3.27
Rot. Bonds

About 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine

4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine (PubChem CID 125492773) has the molecular formula C13H7ClFN and a molecular weight of 231.66 g/mol. Its IUPAC name is 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine.

Molecular Properties

Compound Name4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine
PubChem CID125492773
Molecular FormulaC13H7ClFN
Molecular Weight231.66 g/mol
Exact Mass231.03
IUPAC Name4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine
SMILESFc1cccc(C#Cc2cc(Cl)ccn2)c1
InChIInChI=1S/C13H7ClFN/c14-11-6-7-16-13(9-11)5-4-10-2-1-3-12(15)8-10/h1-3,6-9H
InChIKeyLGUTXPVYSCQLTP-UHFFFAOYSA-N
XLogP3.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine?
The IUPAC name of 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine (CID 125492773) is 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine.
What is the SMILES notation for 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine?
The canonical SMILES for 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine is Fc1cccc(C#Cc2cc(Cl)ccn2)c1.
What is the InChIKey of 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine?
The InChIKey is LGUTXPVYSCQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN/c14-11-6-7-16-13(9-11)5-4-10-2-1-3-12(15)8-10/h1-3,6-9H.
What are the key properties of 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine?
4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine has a molecular weight of 231.66 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine is sourced from PubChem (CID 125492773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).