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

C16H11F3N4 — CID 66598353

IUPAC4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccc(F)c(F)c3n2)n1
InChIInChI=1S/C16H11F3N4/c17-10-12-6-3-5-11(20-12)4-1-2-9-23-21-14-8-7-13(18)15(19)16(14)22-23/h3,5-8H,2,9-10H2
InChIKeyOXDMPCXEAASYOI-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.02
Rot. Bonds3

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

4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (PubChem CID 66598353) has the molecular formula C16H11F3N4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.

Molecular Properties

Compound Name4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
PubChem CID66598353
Molecular FormulaC16H11F3N4
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole
SMILESFCc1cccc(C#CCCn2nc3ccc(F)c(F)c3n2)n1
InChIInChI=1S/C16H11F3N4/c17-10-12-6-3-5-11(20-12)4-1-2-9-23-21-14-8-7-13(18)15(19)16(14)22-23/h3,5-8H,2,9-10H2
InChIKeyOXDMPCXEAASYOI-UHFFFAOYSA-N
XLogP3.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-pyridin-2-ylethenyl]benzotriazole
CID 24892260
1-[4-[4-(3-Fluorophenyl)piperazin-1-yl]butyl]benzotriazole;hydrochloride
CID 177654384
1-(4-fluorophenyl)-1H-1,2,3-benzotriazole
CID 95930187
1-(2,6-Dimethylpyridin-4-yl)benzotriazole
CID 827483
1-(2-Pyridylmethyl)-1h-benzotriazole
CID 3736527
3-Methyl-1-phenyltriazolo[1,5-a]pyridin-8-ium
CID 12196357
1-((3,5,6-Trimethylpyrazin-2-yl)methyl)-1H-benzo[d][1,2,3]triazole
CID 76325725
1-(2,3,5,6-Tetrafluoropyridin-4-yl)benzotriazole
CID 548471
2-(4-(6-(fluoromethyl)pyridin-2-yl)but-3-ynyl)-2H-benzo[d][1,2,3]triazole
CID 66597755
2-(fluoromethyl)-6-(4-(4-(4-fluorophenyl)-2H-1,2,3-triazol-2-yl)but-1-ynyl)pyridine
CID 66597875
5,6-difluoro-2-(4-(6-(fluoromethyl)pyridin-2-yl)but-3-ynyl)-2H-benzo[d][1,2,3]triazole
CID 66597935
4,6-difluoro-2-(4-(6-(fluoromethyl)pyridin-2-yl)but-3-ynyl)-2H-benzo[d][1,2,3]triazole
CID 66597957

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The IUPAC name of 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole (CID 66598353) is 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole.
What is the SMILES notation for 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The canonical SMILES for 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is FCc1cccc(C#CCCn2nc3ccc(F)c(F)c3n2)n1.
What is the InChIKey of 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
The InChIKey is OXDMPCXEAASYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4/c17-10-12-6-3-5-11(20-12)4-1-2-9-23-21-14-8-7-13(18)15(19)16(14)22-23/h3,5-8H,2,9-10H2.
What are the key properties of 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole?
4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole has a molecular weight of 316.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]benzotriazole is sourced from PubChem (CID 66598353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).