(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid

C8H9BF2O3 — CID 145222116

IUPAC(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid
SMILESCOB(O)c1ccc(F)c(F)c1OC
InChIInChI=1S/C8H9BF2O3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4,12H,1-2H3
InChIKeyYCFGBWNOZWXLLN-UHFFFAOYSA-N
MW201.96 g/mol
LogP0.31
Rot. Bonds3

About (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid

(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid (PubChem CID 145222116) has the molecular formula C8H9BF2O3 and a molecular weight of 201.96 g/mol. Its IUPAC name is (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid.

Molecular Properties

Compound Name(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid
PubChem CID145222116
Molecular FormulaC8H9BF2O3
Molecular Weight201.96 g/mol
Exact Mass202.06
IUPAC Name(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid
SMILESCOB(O)c1ccc(F)c(F)c1OC
InChIInChI=1S/C8H9BF2O3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4,12H,1-2H3
InChIKeyYCFGBWNOZWXLLN-UHFFFAOYSA-N
XLogP0.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.96
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid?
The IUPAC name of (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid (CID 145222116) is (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid.
What is the SMILES notation for (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid?
The canonical SMILES for (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid is COB(O)c1ccc(F)c(F)c1OC.
What is the InChIKey of (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid?
The InChIKey is YCFGBWNOZWXLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BF2O3/c1-13-8-5(9(12)14-2)3-4-6(10)7(8)11/h3-4,12H,1-2H3.
What are the key properties of (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid?
(3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid has a molecular weight of 201.96 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-2-methoxyphenyl)-methoxyborinic acid is sourced from PubChem (CID 145222116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).