4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine

C14H9BrFN — CID 59763879

IUPAC4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2ccc(F)c(Br)c2)ccn1
InChIInChI=1S/C14H9BrFN/c1-10-8-12(6-7-17-10)3-2-11-4-5-14(16)13(15)9-11/h4-9H,1H3
InChIKeyFKHZHIRIUYFEEO-UHFFFAOYSA-N
MW290.14 g/mol
LogP3.69
Rot. Bonds

About 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine

4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine (PubChem CID 59763879) has the molecular formula C14H9BrFN and a molecular weight of 290.14 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine
PubChem CID59763879
Molecular FormulaC14H9BrFN
Molecular Weight290.14 g/mol
Exact Mass288.99
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine
SMILESCc1cc(C#Cc2ccc(F)c(Br)c2)ccn1
InChIInChI=1S/C14H9BrFN/c1-10-8-12(6-7-17-10)3-2-11-4-5-14(16)13(15)9-11/h4-9H,1H3
InChIKeyFKHZHIRIUYFEEO-UHFFFAOYSA-N
XLogP3.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 53.69
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-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine (CID 59763879) is 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine is Cc1cc(C#Cc2ccc(F)c(Br)c2)ccn1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine?
The InChIKey is FKHZHIRIUYFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFN/c1-10-8-12(6-7-17-10)3-2-11-4-5-14(16)13(15)9-11/h4-9H,1H3.
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine?
4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine has a molecular weight of 290.14 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)ethynyl]-2-methylpyridine is sourced from PubChem (CID 59763879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).