3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine

C13H9FN2O — CID 57443459

IUPAC3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine
SMILESFCOc1cncc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H9FN2O/c14-10-17-13-7-11(8-15-9-13)4-5-12-3-1-2-6-16-12/h1-3,6-9H,10H2
InChIKeyMHHQLOSBMIXHGU-UHFFFAOYSA-N
MW228.23 g/mol
LogP2.18
Rot. Bonds2

About 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine

3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine (PubChem CID 57443459) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine.

Molecular Properties

Compound Name3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine
PubChem CID57443459
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine
SMILESFCOc1cncc(C#Cc2ccccn2)c1
InChIInChI=1S/C13H9FN2O/c14-10-17-13-7-11(8-15-9-13)4-5-12-3-1-2-6-16-12/h1-3,6-9H,10H2
InChIKeyMHHQLOSBMIXHGU-UHFFFAOYSA-N
XLogP2.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine?
The IUPAC name of 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine (CID 57443459) is 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine.
What is the SMILES notation for 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine?
The canonical SMILES for 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine is FCOc1cncc(C#Cc2ccccn2)c1.
What is the InChIKey of 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine?
The InChIKey is MHHQLOSBMIXHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-10-17-13-7-11(8-15-9-13)4-5-12-3-1-2-6-16-12/h1-3,6-9H,10H2.
What are the key properties of 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine?
3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine has a molecular weight of 228.23 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethoxy)-5-(2-pyridin-2-ylethynyl)pyridine is sourced from PubChem (CID 57443459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).