5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole

C17H23F2I2N3O2 — CID 153401731

IUPAC5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
SMILESCOC(C)(C)CCOC(C)(C)CCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C17H23F2I2N3O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9H2,1-5H3
InChIKeyYYKTXYSVXUYFMF-UHFFFAOYSA-N
MW593.19 g/mol
LogP4.92
Rot. Bonds8

About 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole

5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole (PubChem CID 153401731) has the molecular formula C17H23F2I2N3O2 and a molecular weight of 593.19 g/mol. Its IUPAC name is 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
PubChem CID153401731
Molecular FormulaC17H23F2I2N3O2
Molecular Weight593.19 g/mol
Exact Mass592.98
IUPAC Name5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
SMILESCOC(C)(C)CCOC(C)(C)CCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C17H23F2I2N3O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9H2,1-5H3
InChIKeyYYKTXYSVXUYFMF-UHFFFAOYSA-N
XLogP4.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.19
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole with MolForge

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

Launch Full Analysis

Related Compounds

2-Dodecyl-5,6-difluoro-4,7-diiodobenzotriazole
CID 132595356
5,6-Difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,7-dimethylbenzotriazole
CID 142378540
5,6-Difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole
CID 142615497
5,6-Difluoro-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole-4,7-diamine
CID 145438783
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
CID 153401719
5,6-Difluoro-2-[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]benzotriazole
CID 170268301
2-(3-Butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole
CID 142378501
2-(3-Butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol
CID 142378500
4,7-Diiodo-2-[2-(3-methoxypentoxy)ethyl]benzotriazole
CID 146413798

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole?
The IUPAC name of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole (CID 153401731) is 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole.
What is the SMILES notation for 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole?
The canonical SMILES for 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole is COC(C)(C)CCOC(C)(C)CCn1nc2c(I)c(F)c(F)c(I)c2n1.
What is the InChIKey of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole?
The InChIKey is YYKTXYSVXUYFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2I2N3O2/c1-16(2,25-5)7-9-26-17(3,4)6-8-24-22-14-12(20)10(18)11(19)13(21)15(14)23-24/h6-9H2,1-5H3.
What are the key properties of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole?
5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole has a molecular weight of 593.19 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole is sourced from PubChem (CID 153401731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).