2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole

C17H25F2N3O — CID 142378501

IUPAC2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole
SMILESCCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C17H25F2N3O/c1-6-7-10-23-17(4,5)8-9-22-20-15-11(2)13(18)14(19)12(3)16(15)21-22/h6-10H2,1-5H3
InChIKeyAYAIEGPWFTXIQA-UHFFFAOYSA-N
MW325.40 g/mol
LogP4.31
Rot. Bonds7

About 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole

2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole (PubChem CID 142378501) has the molecular formula C17H25F2N3O and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole.

Molecular Properties

Compound Name2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole
PubChem CID142378501
Molecular FormulaC17H25F2N3O
Molecular Weight325.40 g/mol
Exact Mass325.20
IUPAC Name2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole
SMILESCCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C17H25F2N3O/c1-6-7-10-23-17(4,5)8-9-22-20-15-11(2)13(18)14(19)12(3)16(15)21-22/h6-10H2,1-5H3
InChIKeyAYAIEGPWFTXIQA-UHFFFAOYSA-N
XLogP4.31
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,6-Difluoro-4,7-dimethyl-2-octylbenzotriazole
CID 117708817
5,6-Difluoro-2-hexyl-4,7-dimethylbenzotriazole
CID 117708818
5,6-Difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole
CID 134597510
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
2-Butyl-5,6-difluoro-4,7-dimethylbenzotriazole
CID 142615524
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxybutoxy)-3-methylbutyl]benzotriazole
CID 153401719
5,6-Difluoro-4,7-diiodo-2-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]benzotriazole
CID 153401731
2-(3-Butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol
CID 142378500
2-[2-(1-Methoxyprop-1-en-2-yloxy)ethyl]-4,7-dimethylbenzotriazole;propane
CID 145438770
2-[2-(1-Methoxyprop-1-en-2-yloxy)ethyl]-4,7-dimethylbenzotriazole
CID 142378516

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole?
The IUPAC name of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole (CID 142378501) is 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole.
What is the SMILES notation for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole?
The canonical SMILES for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole is CCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1.
What is the InChIKey of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole?
The InChIKey is AYAIEGPWFTXIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O/c1-6-7-10-23-17(4,5)8-9-22-20-15-11(2)13(18)14(19)12(3)16(15)21-22/h6-10H2,1-5H3.
What are the key properties of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole?
2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole has a molecular weight of 325.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole is sourced from PubChem (CID 142378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).