2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine

C13H5F4N — CID 770053

IUPAC2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine
SMILESFc1nc(F)c(F)c(C#Cc2ccccc2)c1F
InChIInChI=1S/C13H5F4N/c14-10-9(11(15)13(17)18-12(10)16)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyYSBFDXVWEOTRHS-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.04
Rot. Bonds

About 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine

2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine (PubChem CID 770053) has the molecular formula C13H5F4N and a molecular weight of 251.18 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine
PubChem CID770053
Molecular FormulaC13H5F4N
Molecular Weight251.18 g/mol
Exact Mass251.04
IUPAC Name2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine
SMILESFc1nc(F)c(F)c(C#Cc2ccccc2)c1F
InChIInChI=1S/C13H5F4N/c14-10-9(11(15)13(17)18-12(10)16)7-6-8-4-2-1-3-5-8/h1-5H
InChIKeyYSBFDXVWEOTRHS-UHFFFAOYSA-N
XLogP3.04
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine (CID 770053) is 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine is Fc1nc(F)c(F)c(C#Cc2ccccc2)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine?
The InChIKey is YSBFDXVWEOTRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N/c14-10-9(11(15)13(17)18-12(10)16)7-6-8-4-2-1-3-5-8/h1-5H.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine?
2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine has a molecular weight of 251.18 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-phenylethynyl)pyridine is sourced from PubChem (CID 770053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).