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

C16H13FN4 — CID 66597755

IUPAC2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccccc3n2)n1
InChIInChI=1S/C16H13FN4/c17-12-14-8-5-7-13(18-14)6-3-4-11-21-19-15-9-1-2-10-16(15)20-21/h1-2,5,7-10H,4,11-12H2
InChIKeyASLAUTNSJXIPMR-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.74
Rot. Bonds3

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

2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (PubChem CID 66597755) has the molecular formula C16H13FN4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
PubChem CID66597755
Molecular FormulaC16H13FN4
Molecular Weight280.31 g/mol
Exact Mass280.11
IUPAC Name2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccccc3n2)n1
InChIInChI=1S/C16H13FN4/c17-12-14-8-5-7-13(18-14)6-3-4-11-21-19-15-9-1-2-10-16(15)20-21/h1-2,5,7-10H,4,11-12H2
InChIKeyASLAUTNSJXIPMR-UHFFFAOYSA-N
XLogP2.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.74
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 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The IUPAC name of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (CID 66597755) is 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.
What is the SMILES notation for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The canonical SMILES for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is FCc1cccc(C#CCCn2nc3ccccc3n2)n1.
What is the InChIKey of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The InChIKey is ASLAUTNSJXIPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4/c17-12-14-8-5-7-13(18-14)6-3-4-11-21-19-15-9-1-2-10-16(15)20-21/h1-2,5,7-10H,4,11-12H2.
What are the key properties of 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole has a molecular weight of 280.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is sourced from PubChem (CID 66597755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).