[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid

C9H10BF3O4 — CID 22035006

IUPAC[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid
SMILESCCOc1ccc(OB(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C9H10BF3O4/c1-2-16-6-3-4-8(17-10(14)15)7(5-6)9(11,12)13/h3-5,14-15H,2H2,1H3
InChIKeyKMPKFQKHWBYIFL-UHFFFAOYSA-N
MW249.98 g/mol
LogP1.45
Rot. Bonds4

About [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid

[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid (PubChem CID 22035006) has the molecular formula C9H10BF3O4 and a molecular weight of 249.98 g/mol. Its IUPAC name is [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid.

Molecular Properties

Compound Name[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid
PubChem CID22035006
Molecular FormulaC9H10BF3O4
Molecular Weight249.98 g/mol
Exact Mass250.06
IUPAC Name[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid
SMILESCCOc1ccc(OB(O)O)c(C(F)(F)F)c1
InChIInChI=1S/C9H10BF3O4/c1-2-16-6-3-4-8(17-10(14)15)7(5-6)9(11,12)13/h3-5,14-15H,2H2,1H3
InChIKeyKMPKFQKHWBYIFL-UHFFFAOYSA-N
XLogP1.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.98
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid?
The IUPAC name of [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid (CID 22035006) is [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid.
What is the SMILES notation for [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid?
The canonical SMILES for [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid is CCOc1ccc(OB(O)O)c(C(F)(F)F)c1.
What is the InChIKey of [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid?
The InChIKey is KMPKFQKHWBYIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3O4/c1-2-16-6-3-4-8(17-10(14)15)7(5-6)9(11,12)13/h3-5,14-15H,2H2,1H3.
What are the key properties of [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid?
[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid has a molecular weight of 249.98 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid is sourced from PubChem (CID 22035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).