[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid

C9H10BF3O3 — CID 164886297

IUPAC[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
SMILESCc1cc(OCC(F)(F)F)cc(B(O)O)c1
InChIInChI=1S/C9H10BF3O3/c1-6-2-7(10(14)15)4-8(3-6)16-5-9(11,12)13/h2-4,14-15H,5H2,1H3
InChIKeyWZWUDDXHCSHMSO-UHFFFAOYSA-N
MW233.98 g/mol
LogP0.62
Rot. Bonds3

About [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid

[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid (PubChem CID 164886297) has the molecular formula C9H10BF3O3 and a molecular weight of 233.98 g/mol. Its IUPAC name is [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
PubChem CID164886297
Molecular FormulaC9H10BF3O3
Molecular Weight233.98 g/mol
Exact Mass234.07
IUPAC Name[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
SMILESCc1cc(OCC(F)(F)F)cc(B(O)O)c1
InChIInChI=1S/C9H10BF3O3/c1-6-2-7(10(14)15)4-8(3-6)16-5-9(11,12)13/h2-4,14-15H,5H2,1H3
InChIKeyWZWUDDXHCSHMSO-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
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-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The IUPAC name of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid (CID 164886297) is [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The canonical SMILES for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid is Cc1cc(OCC(F)(F)F)cc(B(O)O)c1.
What is the InChIKey of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The InChIKey is WZWUDDXHCSHMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3O3/c1-6-2-7(10(14)15)4-8(3-6)16-5-9(11,12)13/h2-4,14-15H,5H2,1H3.
What are the key properties of [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid has a molecular weight of 233.98 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid is sourced from PubChem (CID 164886297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).