3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

C14H6F2N2 — CID 70691263

IUPAC3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1
InChIInChI=1S/C14H6F2N2/c15-12-7-10(6-11(8-12)9-17)4-5-13-2-1-3-14(16)18-13/h1-3,6-8H
InChIKeyCQTXFPRATVIFMI-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.63
Rot. Bonds

About 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile

3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70691263) has the molecular formula C14H6F2N2 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70691263
Molecular FormulaC14H6F2N2
Molecular Weight240.21 g/mol
Exact Mass240.05
IUPAC Name3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1
InChIInChI=1S/C14H6F2N2/c15-12-7-10(6-11(8-12)9-17)4-5-13-2-1-3-14(16)18-13/h1-3,6-8H
InChIKeyCQTXFPRATVIFMI-UHFFFAOYSA-N
XLogP2.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile (CID 70691263) is 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile is N#Cc1cc(F)cc(C#Cc2cccc(F)n2)c1.
What is the InChIKey of 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is CQTXFPRATVIFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F2N2/c15-12-7-10(6-11(8-12)9-17)4-5-13-2-1-3-14(16)18-13/h1-3,6-8H.
What are the key properties of 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile?
3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 240.21 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-(6-fluoro-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70691263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).