4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole

C13H17BFN3O2 — CID 170593500

IUPAC4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
SMILESCn1nc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1
InChIInChI=1S/C13H17BFN3O2/c1-12(2)13(3,4)20-14(19-12)8-6-9(15)11-10(7-8)16-18(5)17-11/h6-7H,1-5H3
InChIKeyXLCQEVCLYDANGD-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.41
Rot. Bonds1

About 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole

4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole (PubChem CID 170593500) has the molecular formula C13H17BFN3O2 and a molecular weight of 277.11 g/mol. Its IUPAC name is 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole.

Molecular Properties

Compound Name4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
PubChem CID170593500
Molecular FormulaC13H17BFN3O2
Molecular Weight277.11 g/mol
Exact Mass277.14
IUPAC Name4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
SMILESCn1nc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1
InChIInChI=1S/C13H17BFN3O2/c1-12(2)13(3,4)20-14(19-12)8-6-9(15)11-10(7-8)16-18(5)17-11/h6-7H,1-5H3
InChIKeyXLCQEVCLYDANGD-UHFFFAOYSA-N
XLogP1.41
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The IUPAC name of 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole (CID 170593500) is 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole.
What is the SMILES notation for 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The canonical SMILES for 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole is Cn1nc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2n1.
What is the InChIKey of 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
The InChIKey is XLCQEVCLYDANGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BFN3O2/c1-12(2)13(3,4)20-14(19-12)8-6-9(15)11-10(7-8)16-18(5)17-11/h6-7H,1-5H3.
What are the key properties of 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole?
4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole has a molecular weight of 277.11 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole is sourced from PubChem (CID 170593500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).