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

C20H35F2N3O2 — CID 142378500

IUPAC2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol
SMILESCC.CCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1.CO
InChIInChI=1S/C17H25F2N3O.C2H6.CH4O/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;2*1-2/h6-10H2,1-5H3;1-2H3;2H,1H3
InChIKeyWPKVCSQGIJGBRC-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.95
Rot. Bonds7

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

2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol (PubChem CID 142378500) has the molecular formula C20H35F2N3O2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol.

Molecular Properties

Compound Name2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol
PubChem CID142378500
Molecular FormulaC20H35F2N3O2
Molecular Weight387.52 g/mol
Exact Mass387.27
IUPAC Name2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol
SMILESCC.CCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1.CO
InChIInChI=1S/C17H25F2N3O.C2H6.CH4O/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;2*1-2/h6-10H2,1-5H3;1-2H3;2H,1H3
InChIKeyWPKVCSQGIJGBRC-UHFFFAOYSA-N
XLogP4.95
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
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 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol?
The IUPAC name of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol (CID 142378500) is 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol.
What is the SMILES notation for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol?
The canonical SMILES for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol is CC.CCCCOC(C)(C)CCn1nc2c(C)c(F)c(F)c(C)c2n1.CO.
What is the InChIKey of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol?
The InChIKey is WPKVCSQGIJGBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O.C2H6.CH4O/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;2*1-2/h6-10H2,1-5H3;1-2H3;2H,1H3.
What are the key properties of 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol?
2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol has a molecular weight of 387.52 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxy-3-methylbutyl)-5,6-difluoro-4,7-dimethylbenzotriazole;ethane;methanol is sourced from PubChem (CID 142378500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).