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

C16H12F2N4 — CID 66598168

IUPAC2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFC(F)c1cccc(C#CCCn2nc3ccccc3n2)n1
InChIInChI=1S/C16H12F2N4/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/h1-2,5,7-10,16H,4,11H2
InChIKeyHOGIARXLUDFSEB-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.21
Rot. Bonds3

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

2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (PubChem CID 66598168) has the molecular formula C16H12F2N4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
PubChem CID66598168
Molecular FormulaC16H12F2N4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFC(F)c1cccc(C#CCCn2nc3ccccc3n2)n1
InChIInChI=1S/C16H12F2N4/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/h1-2,5,7-10,16H,4,11H2
InChIKeyHOGIARXLUDFSEB-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The IUPAC name of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (CID 66598168) is 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.
What is the SMILES notation for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The canonical SMILES for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is FC(F)c1cccc(C#CCCn2nc3ccccc3n2)n1.
What is the InChIKey of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The InChIKey is HOGIARXLUDFSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4/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/h1-2,5,7-10,16H,4,11H2.
What are the key properties of 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole has a molecular weight of 298.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(difluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is sourced from PubChem (CID 66598168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).