4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine

C13H5F4N — CID 102532070

IUPAC4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine
SMILESFc1cc(F)c(F)c(C#Cc2ccncc2)c1F
InChIInChI=1S/C13H5F4N/c14-10-7-11(15)13(17)9(12(10)16)2-1-8-3-5-18-6-4-8/h3-7H
InChIKeyMWZLOBYZORQCHR-UHFFFAOYSA-N
MW251.18 g/mol
LogP3.04
Rot. Bonds

About 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine

4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine (PubChem CID 102532070) has the molecular formula C13H5F4N and a molecular weight of 251.18 g/mol. Its IUPAC name is 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine
PubChem CID102532070
Molecular FormulaC13H5F4N
Molecular Weight251.18 g/mol
Exact Mass251.04
IUPAC Name4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine
SMILESFc1cc(F)c(F)c(C#Cc2ccncc2)c1F
InChIInChI=1S/C13H5F4N/c14-10-7-11(15)13(17)9(12(10)16)2-1-8-3-5-18-6-4-8/h3-7H
InChIKeyMWZLOBYZORQCHR-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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine?
The IUPAC name of 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine (CID 102532070) is 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine.
What is the SMILES notation for 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine?
The canonical SMILES for 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine is Fc1cc(F)c(F)c(C#Cc2ccncc2)c1F.
What is the InChIKey of 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine?
The InChIKey is MWZLOBYZORQCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N/c14-10-7-11(15)13(17)9(12(10)16)2-1-8-3-5-18-6-4-8/h3-7H.
What are the key properties of 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine?
4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]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 4-[2-(2,3,5,6-tetrafluorophenyl)ethynyl]pyridine is sourced from PubChem (CID 102532070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).