[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid

C9H11BF2O4 — CID 53216565

IUPAC[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid
SMILESCOCCOc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C9H11BF2O4/c1-15-2-3-16-9-4-6(10(13)14)7(11)5-8(9)12/h4-5,13-14H,2-3H2,1H3
InChIKeyABIKFFVGTOUYOU-UHFFFAOYSA-N
MW231.99 g/mol
LogP-0.33
Rot. Bonds5

About [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid

[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid (PubChem CID 53216565) has the molecular formula C9H11BF2O4 and a molecular weight of 231.99 g/mol. Its IUPAC name is [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid
PubChem CID53216565
Molecular FormulaC9H11BF2O4
Molecular Weight231.99 g/mol
Exact Mass232.07
IUPAC Name[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid
SMILESCOCCOc1cc(B(O)O)c(F)cc1F
InChIInChI=1S/C9H11BF2O4/c1-15-2-3-16-9-4-6(10(13)14)7(11)5-8(9)12/h4-5,13-14H,2-3H2,1H3
InChIKeyABIKFFVGTOUYOU-UHFFFAOYSA-N
XLogP-0.33
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.99
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid?
The IUPAC name of [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid (CID 53216565) is [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid.
What is the SMILES notation for [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid?
The canonical SMILES for [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid is COCCOc1cc(B(O)O)c(F)cc1F.
What is the InChIKey of [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid?
The InChIKey is ABIKFFVGTOUYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BF2O4/c1-15-2-3-16-9-4-6(10(13)14)7(11)5-8(9)12/h4-5,13-14H,2-3H2,1H3.
What are the key properties of [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid?
[2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid has a molecular weight of 231.99 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-difluoro-5-(2-methoxyethoxy)phenyl]boronic acid is sourced from PubChem (CID 53216565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).