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

C16H21F2I2N3O2 — CID 153401719

IUPAC5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
SMILESCOC(C)CCOC(C)(C)CCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C16H21F2I2N3O2/c1-9(24-4)5-8-25-16(2,3)6-7-23-21-14-12(19)10(17)11(18)13(20)15(14)22-23/h9H,5-8H2,1-4H3
InChIKeyCUSUZVXBQFYBGN-UHFFFAOYSA-N
MW579.17 g/mol
LogP4.53
Rot. Bonds8

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

5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole (PubChem CID 153401719) has the molecular formula C16H21F2I2N3O2 and a molecular weight of 579.17 g/mol. Its IUPAC name is 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
PubChem CID153401719
Molecular FormulaC16H21F2I2N3O2
Molecular Weight579.17 g/mol
Exact Mass578.97
IUPAC Name5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
SMILESCOC(C)CCOC(C)(C)CCn1nc2c(I)c(F)c(F)c(I)c2n1
InChIInChI=1S/C16H21F2I2N3O2/c1-9(24-4)5-8-25-16(2,3)6-7-23-21-14-12(19)10(17)11(18)13(20)15(14)22-23/h9H,5-8H2,1-4H3
InChIKeyCUSUZVXBQFYBGN-UHFFFAOYSA-N
XLogP4.53
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.17
LogP ≤ 54.53
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'}

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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-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
CID 153401731
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
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-methoxybutoxy)-3-methylbutyl]benzotriazole?
The IUPAC name of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole (CID 153401719) is 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole.
What is the SMILES notation for 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole?
The canonical SMILES for 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole is COC(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-methoxybutoxy)-3-methylbutyl]benzotriazole?
The InChIKey is CUSUZVXBQFYBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2I2N3O2/c1-9(24-4)5-8-25-16(2,3)6-7-23-21-14-12(19)10(17)11(18)13(20)15(14)22-23/h9H,5-8H2,1-4H3.
What are the key properties of 5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole?
5,6-difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole has a molecular weight of 579.17 g/mol, XLogP of 4.53, 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-methoxybutoxy)-3-methylbutyl]benzotriazole is sourced from PubChem (CID 153401719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).