4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole

C16H16BrFN4O — CID 50997418

IUPAC4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(F)n3)ccc21
InChIInChI=1S/C16H16BrFN4O/c1-16(2,3)9-22-10-7-8-11(14(17)15(10)20-21-22)23-13-6-4-5-12(18)19-13/h4-8H,9H2,1-3H3
InChIKeyQSYLUANMDWZRNC-UHFFFAOYSA-N
MW379.23 g/mol
LogP4.57
Rot. Bonds3

About 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole

4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole (PubChem CID 50997418) has the molecular formula C16H16BrFN4O and a molecular weight of 379.23 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole
PubChem CID50997418
Molecular FormulaC16H16BrFN4O
Molecular Weight379.23 g/mol
Exact Mass378.05
IUPAC Name4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole
SMILESCC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(F)n3)ccc21
InChIInChI=1S/C16H16BrFN4O/c1-16(2,3)9-22-10-7-8-11(14(17)15(10)20-21-22)23-13-6-4-5-12(18)19-13/h4-8H,9H2,1-3H3
InChIKeyQSYLUANMDWZRNC-UHFFFAOYSA-N
XLogP4.57
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole?
The IUPAC name of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole (CID 50997418) is 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole.
What is the SMILES notation for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole?
The canonical SMILES for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole is CC(C)(C)Cn1nnc2c(Br)c(Oc3cccc(F)n3)ccc21.
What is the InChIKey of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole?
The InChIKey is QSYLUANMDWZRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN4O/c1-16(2,3)9-22-10-7-8-11(14(17)15(10)20-21-22)23-13-6-4-5-12(18)19-13/h4-8H,9H2,1-3H3.
What are the key properties of 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole?
4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole has a molecular weight of 379.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethylpropyl)-5-[(6-fluoro-2-pyridinyl)oxy]benzotriazole is sourced from PubChem (CID 50997418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).