5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole

C13H17F2N3O2 — CID 134597510

IUPAC5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole
SMILESCOCCOCCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C13H17F2N3O2/c1-8-10(14)11(15)9(2)13-12(8)16-18(17-13)4-5-20-7-6-19-3/h4-7H2,1-3H3
InChIKeyQZBRGELXSDWTNY-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.99
Rot. Bonds6

About 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole

5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole (PubChem CID 134597510) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole.

Molecular Properties

Compound Name5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole
PubChem CID134597510
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole
SMILESCOCCOCCn1nc2c(C)c(F)c(F)c(C)c2n1
InChIInChI=1S/C13H17F2N3O2/c1-8-10(14)11(15)9(2)13-12(8)16-18(17-13)4-5-20-7-6-19-3/h4-7H2,1-3H3
InChIKeyQZBRGELXSDWTNY-UHFFFAOYSA-N
XLogP1.99
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole?
The IUPAC name of 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole (CID 134597510) is 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole.
What is the SMILES notation for 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole?
The canonical SMILES for 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole is COCCOCCn1nc2c(C)c(F)c(F)c(C)c2n1.
What is the InChIKey of 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole?
The InChIKey is QZBRGELXSDWTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-8-10(14)11(15)9(2)13-12(8)16-18(17-13)4-5-20-7-6-19-3/h4-7H2,1-3H3.
What are the key properties of 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole?
5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole has a molecular weight of 285.29 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[2-(2-methoxyethoxy)ethyl]-4,7-dimethylbenzotriazole is sourced from PubChem (CID 134597510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).