[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid

C9H10BF3O3 — CID 44717589

IUPAC[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
SMILESCCOc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10BF3O3/c1-2-16-8-4-6(9(11,12)13)3-7(5-8)10(14)15/h3-5,14-15H,2H2,1H3
InChIKeyATZRXKHRSOTBAM-UHFFFAOYSA-N
MW233.98 g/mol
LogP0.78
Rot. Bonds3

About [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid

[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 44717589) has the molecular formula C9H10BF3O3 and a molecular weight of 233.98 g/mol. Its IUPAC name is [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID44717589
Molecular FormulaC9H10BF3O3
Molecular Weight233.98 g/mol
Exact Mass234.07
IUPAC Name[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid
SMILESCCOc1cc(B(O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C9H10BF3O3/c1-2-16-8-4-6(9(11,12)13)3-7(5-8)10(14)15/h3-5,14-15H,2H2,1H3
InChIKeyATZRXKHRSOTBAM-UHFFFAOYSA-N
XLogP0.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.98
LogP ≤ 50.78
H-Bond Donors ≤ 52
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-ethoxy-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid (CID 44717589) is [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid is CCOc1cc(B(O)O)cc(C(F)(F)F)c1.
What is the InChIKey of [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is ATZRXKHRSOTBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3O3/c1-2-16-8-4-6(9(11,12)13)3-7(5-8)10(14)15/h3-5,14-15H,2H2,1H3.
What are the key properties of [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid?
[3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 233.98 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 44717589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).