4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole

C18H25Br2F2N3 — CID 66780803

IUPAC4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole
SMILESCCCCCCC(CCCC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C18H25Br2F2N3/c1-3-5-7-8-10-12(9-6-4-2)11-25-23-17-13(19)15(21)16(22)14(20)18(17)24-25/h12H,3-11H2,1-2H3
InChIKeyYUIYJUAMLBSXOQ-UHFFFAOYSA-N
MW481.22 g/mol
LogP7.01
Rot. Bonds10

About 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole

4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole (PubChem CID 66780803) has the molecular formula C18H25Br2F2N3 and a molecular weight of 481.22 g/mol. Its IUPAC name is 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole.

Molecular Properties

Compound Name4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole
PubChem CID66780803
Molecular FormulaC18H25Br2F2N3
Molecular Weight481.22 g/mol
Exact Mass479.04
IUPAC Name4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole
SMILESCCCCCCC(CCCC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C18H25Br2F2N3/c1-3-5-7-8-10-12(9-6-4-2)11-25-23-17-13(19)15(21)16(22)14(20)18(17)24-25/h12H,3-11H2,1-2H3
InChIKeyYUIYJUAMLBSXOQ-UHFFFAOYSA-N
XLogP7.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.22
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The IUPAC name of 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole (CID 66780803) is 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole.
What is the SMILES notation for 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The canonical SMILES for 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole is CCCCCCC(CCCC)Cn1nc2c(Br)c(F)c(F)c(Br)c2n1.
What is the InChIKey of 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole?
The InChIKey is YUIYJUAMLBSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br2F2N3/c1-3-5-7-8-10-12(9-6-4-2)11-25-23-17-13(19)15(21)16(22)14(20)18(17)24-25/h12H,3-11H2,1-2H3.
What are the key properties of 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole?
4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole has a molecular weight of 481.22 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-2-(2-butyloctyl)-5,6-difluorobenzotriazole is sourced from PubChem (CID 66780803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).