(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid

C8H9BBrFO2 — CID 123761758

IUPAC(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(F)c(B(C)O)c1Br
InChIInChI=1S/C8H9BBrFO2/c1-9(12)7-5(11)3-4-6(13-2)8(7)10/h3-4,12H,1-2H3
InChIKeyZLXJSFJOAMTYHO-UHFFFAOYSA-N
MW246.87 g/mol
LogP1.42
Rot. Bonds2

About (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid

(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid (PubChem CID 123761758) has the molecular formula C8H9BBrFO2 and a molecular weight of 246.87 g/mol. Its IUPAC name is (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid.

Molecular Properties

Compound Name(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid
PubChem CID123761758
Molecular FormulaC8H9BBrFO2
Molecular Weight246.87 g/mol
Exact Mass245.99
IUPAC Name(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid
SMILESCOc1ccc(F)c(B(C)O)c1Br
InChIInChI=1S/C8H9BBrFO2/c1-9(12)7-5(11)3-4-6(13-2)8(7)10/h3-4,12H,1-2H3
InChIKeyZLXJSFJOAMTYHO-UHFFFAOYSA-N
XLogP1.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.87
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-6-fluoro-3-methoxyphenyl)methanol
CID 83383602
1-(2-bromo-6-fluoro-3-methoxyphenyl)prop-2-en-1-ol
CID 171366869
N-[(2-bromo-6-fluoro-3-methoxyphenyl)methyl]-N-methylhydroxylamine
CID 84807297
1-(2-bromo-6-fluoro-3-methoxyphenyl)-2,2,2-trifluoroethanol
CID 164894852
(2-fluoro-6-methoxyphenyl)boronic acid
CID 3294524
2-(2-bromo-3,6-dimethoxyphenyl)propan-2-ol
CID 117439684
1-(2-bromo-3,6-dimethoxyphenyl)ethanol
CID 117406483
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
O-[(3-bromo-2-fluoro-4-methoxyphenyl)methyl]hydroxylamine
CID 117378161
3-amino-1-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-one
CID 117441624
(4-bromo-3-fluoro-5-methoxyphenyl)methylboronic acid
CID 174087661

Frequently Asked Questions

What is the IUPAC name of (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid?
The IUPAC name of (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid (CID 123761758) is (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid.
What is the SMILES notation for (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid?
The canonical SMILES for (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid is COc1ccc(F)c(B(C)O)c1Br.
What is the InChIKey of (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid?
The InChIKey is ZLXJSFJOAMTYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BBrFO2/c1-9(12)7-5(11)3-4-6(13-2)8(7)10/h3-4,12H,1-2H3.
What are the key properties of (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid?
(2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid has a molecular weight of 246.87 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-6-fluoro-3-methoxyphenyl)-methylborinic acid is sourced from PubChem (CID 123761758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).