2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

C31H22F4N8 — CID 158639875

About 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole

2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (PubChem CID 158639875) has the molecular formula C31H22F4N8 and a molecular weight of 582.57 g/mol. Its IUPAC name is 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.

Molecular Properties

• Compound Name: 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
• PubChem CID: 158639875
• Molecular Formula: C31H22F4N8
• Molecular Weight: 582.57 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole
• SMILES: FC(F)c1cccc(C#CCCn2nc3ccccc3n2)n1.Fc1cc(F)c2nn(CCC#Cc3ccccn3)nc2c1
• InChI: InChI=1S/C16H12F2N4.C15H10F2N4/c17-16(18)15-10-5-7-12(19-15)6-3-4-11-22-20-13-8-1-2-9-14(13)21-22;16-11-9-13(17)15-14(10-11)19-21(20-15)8-4-2-6-12-5-1-3-7-18-12/h1-2,5,7-10,16H,4,11H2;1,3,5,7,9-10H,4,8H2
• InChIKey: IAFXTBFCKZVSMJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?

The IUPAC name of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole (CID 158639875) is 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole.

What is the SMILES notation for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?

The canonical SMILES for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is FC(F)c1cccc(C#CCCn2nc3ccccc3n2)n1.Fc1cc(F)c2nn(CCC#Cc3ccccn3)nc2c1.

What is the InChIKey of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?

The InChIKey is IAFXTBFCKZVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4.C15H10F2N4/c17-16(18)15-10-5-7-12(19-15)6-3-4-11-22-20-13-8-1-2-9-14(13)21-22;16-11-9-13(17)15-14(10-11)19-21(20-15)8-4-2-6-12-5-1-3-7-18-12/h1-2,5,7-10,16H,4,11H2;1,3,5,7,9-10H,4,8H2.

What are the key properties of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole?

2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole has a molecular weight of 582.57 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole;4,6-difluoro-2-(4-pyridin-2-ylbut-3-ynyl)benzotriazole is sourced from PubChem (CID 158639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).