5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile

C15H6FN3 — CID 67047632

IUPAC5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(C#Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C15H6FN3/c16-15-4-3-11(6-14(15)8-18)1-2-12-5-13(7-17)10-19-9-12/h3-6,9-10H
InChIKeyFIBHKKMQGUMYDQ-UHFFFAOYSA-N
MW247.23 g/mol
LogP2.36
Rot. Bonds

About 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile

5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile (PubChem CID 67047632) has the molecular formula C15H6FN3 and a molecular weight of 247.23 g/mol. Its IUPAC name is 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile
PubChem CID67047632
Molecular FormulaC15H6FN3
Molecular Weight247.23 g/mol
Exact Mass247.05
IUPAC Name5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(C#Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C15H6FN3/c16-15-4-3-11(6-14(15)8-18)1-2-12-5-13(7-17)10-19-9-12/h3-6,9-10H
InChIKeyFIBHKKMQGUMYDQ-UHFFFAOYSA-N
XLogP2.36
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 52.36
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 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile (CID 67047632) is 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile is N#Cc1cncc(C#Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile?
The InChIKey is FIBHKKMQGUMYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6FN3/c16-15-4-3-11(6-14(15)8-18)1-2-12-5-13(7-17)10-19-9-12/h3-6,9-10H.
What are the key properties of 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile?
5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile has a molecular weight of 247.23 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyano-4-fluorophenyl)ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 67047632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).