3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine

C14H9ClFNO — CID 67047963

IUPAC3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
SMILESCOc1cncc(C#Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFNO/c1-18-12-6-11(8-17-9-12)3-2-10-4-5-14(16)13(15)7-10/h4-9H,1H3
InChIKeyXHUTYYNURHFMDK-UHFFFAOYSA-N
MW261.68 g/mol
LogP3.28
Rot. Bonds1

About 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine

3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine (PubChem CID 67047963) has the molecular formula C14H9ClFNO and a molecular weight of 261.68 g/mol. Its IUPAC name is 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine.

Molecular Properties

Compound Name3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
PubChem CID67047963
Molecular FormulaC14H9ClFNO
Molecular Weight261.68 g/mol
Exact Mass261.04
IUPAC Name3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine
SMILESCOc1cncc(C#Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C14H9ClFNO/c1-18-12-6-11(8-17-9-12)3-2-10-4-5-14(16)13(15)7-10/h4-9H,1H3
InChIKeyXHUTYYNURHFMDK-UHFFFAOYSA-N
XLogP3.28
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 53.28
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 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine?
The IUPAC name of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine (CID 67047963) is 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine.
What is the SMILES notation for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine?
The canonical SMILES for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine is COc1cncc(C#Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine?
The InChIKey is XHUTYYNURHFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO/c1-18-12-6-11(8-17-9-12)3-2-10-4-5-14(16)13(15)7-10/h4-9H,1H3.
What are the key properties of 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine?
3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine has a molecular weight of 261.68 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chloro-4-fluorophenyl)ethynyl]-5-methoxypyridine is sourced from PubChem (CID 67047963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).