2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid

C19H23B2BrF2O6 — CID 143501324

IUPAC2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid
SMILESCc1ccc(F)cc1COB(O)O.Fc1ccc(Br)c(COB2OCCCCO2)c1
InChIInChI=1S/C11H13BBrFO3.C8H10BFO3/c13-11-4-3-10(14)7-9(11)8-17-12-15-5-1-2-6-16-12;1-6-2-3-8(10)4-7(6)5-13-9(11)12/h3-4,7H,1-2,5-6,8H2;2-4,11-12H,5H2,1H3
InChIKeyXLMIRCXIHDEPIX-UHFFFAOYSA-N
MW486.91 g/mol
LogP3.54
Rot. Bonds6

About 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid

2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid (PubChem CID 143501324) has the molecular formula C19H23B2BrF2O6 and a molecular weight of 486.91 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid
PubChem CID143501324
Molecular FormulaC19H23B2BrF2O6
Molecular Weight486.91 g/mol
Exact Mass486.08
IUPAC Name2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid
SMILESCc1ccc(F)cc1COB(O)O.Fc1ccc(Br)c(COB2OCCCCO2)c1
InChIInChI=1S/C11H13BBrFO3.C8H10BFO3/c13-11-4-3-10(14)7-9(11)8-17-12-15-5-1-2-6-16-12;1-6-2-3-8(10)4-7(6)5-13-9(11)12/h3-4,7H,1-2,5-6,8H2;2-4,11-12H,5H2,1H3
InChIKeyXLMIRCXIHDEPIX-UHFFFAOYSA-N
XLogP3.54
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid (CID 143501324) is 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid is Cc1ccc(F)cc1COB(O)O.Fc1ccc(Br)c(COB2OCCCCO2)c1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid?
The InChIKey is XLMIRCXIHDEPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BBrFO3.C8H10BFO3/c13-11-4-3-10(14)7-9(11)8-17-12-15-5-1-2-6-16-12;1-6-2-3-8(10)4-7(6)5-13-9(11)12/h3-4,7H,1-2,5-6,8H2;2-4,11-12H,5H2,1H3.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid?
2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid has a molecular weight of 486.91 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methoxy]-1,3,2-dioxaborepane;(5-fluoro-2-methylphenyl)methoxyboronic acid is sourced from PubChem (CID 143501324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).