5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole

C18H27F2N3O2 — CID 142615497

IUPAC5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole
SMILESCOC(C)(C)CCOC(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C18H27F2N3O2/c1-11(25-10-8-18(4,5)24-6)7-9-23-21-16-12(2)14(19)15(20)13(3)17(16)22-23/h11H,7-10H2,1-6H3
InChIKeyOCDZZNDDKDOXND-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.94
Rot. Bonds8

About 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole

5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole (PubChem CID 142615497) has the molecular formula C18H27F2N3O2 and a molecular weight of 355.43 g/mol. Its IUPAC name is 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole
PubChem CID142615497
Molecular FormulaC18H27F2N3O2
Molecular Weight355.43 g/mol
Exact Mass355.21
IUPAC Name5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole
SMILESCOC(C)(C)CCOC(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C18H27F2N3O2/c1-11(25-10-8-18(4,5)24-6)7-9-23-21-16-12(2)14(19)15(20)13(3)17(16)22-23/h11H,7-10H2,1-6H3
InChIKeyOCDZZNDDKDOXND-UHFFFAOYSA-N
XLogP3.94
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
CID 142378501
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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole?
The IUPAC name of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole (CID 142615497) is 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole.
What is the SMILES notation for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole?
The canonical SMILES for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole is COC(C)(C)CCOC(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1.
What is the InChIKey of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole?
The InChIKey is OCDZZNDDKDOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O2/c1-11(25-10-8-18(4,5)24-6)7-9-23-21-16-12(2)14(19)15(20)13(3)17(16)22-23/h11H,7-10H2,1-6H3.
What are the key properties of 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole?
5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole has a molecular weight of 355.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[3-(3-methoxy-3-methylbutoxy)butyl]-4,7-dimethylbenzotriazole is sourced from PubChem (CID 142615497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).