5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole

C16H12F2N4 — CID 66598207

IUPAC5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccc(F)cc3n2)n1
InChIInChI=1S/C16H12F2N4/c17-11-14-6-3-5-13(19-14)4-1-2-9-22-20-15-8-7-12(18)10-16(15)21-22/h3,5-8,10H,2,9,11H2
InChIKeyYGENTFCUKTXIFQ-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.88
Rot. Bonds3

About 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole

5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (PubChem CID 66598207) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
PubChem CID66598207
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccc(F)cc3n2)n1
InChIInChI=1S/C16H12F2N4/c17-11-14-6-3-5-13(19-14)4-1-2-9-22-20-15-8-7-12(18)10-16(15)21-22/h3,5-8,10H,2,9,11H2
InChIKeyYGENTFCUKTXIFQ-UHFFFAOYSA-N
XLogP2.88
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The IUPAC name of 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (CID 66598207) is 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.
What is the SMILES notation for 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The canonical SMILES for 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is FCc1cccc(C#CCCn2nc3ccc(F)cc3n2)n1.
What is the InChIKey of 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The InChIKey is YGENTFCUKTXIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/c17-11-14-6-3-5-13(19-14)4-1-2-9-22-20-15-8-7-12(18)10-16(15)21-22/h3,5-8,10H,2,9,11H2.
What are the key properties of 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole has a molecular weight of 298.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is sourced from PubChem (CID 66598207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).