[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid

C9H9BF3NO3 — CID 67881078

IUPAC[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(=O)Nc1cccc(B(O)O)c1C(F)(F)F
InChIInChI=1S/C9H9BF3NO3/c1-5(15)14-7-4-2-3-6(10(16)17)8(7)9(11,12)13/h2-4,16-17H,1H3,(H,14,15)
InChIKeyLSZTZDBDVSJBGU-UHFFFAOYSA-N
MW246.98 g/mol
LogP0.34
Rot. Bonds2

About [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid

[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 67881078) has the molecular formula C9H9BF3NO3 and a molecular weight of 246.98 g/mol. Its IUPAC name is [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID67881078
Molecular FormulaC9H9BF3NO3
Molecular Weight246.98 g/mol
Exact Mass247.06
IUPAC Name[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(=O)Nc1cccc(B(O)O)c1C(F)(F)F
InChIInChI=1S/C9H9BF3NO3/c1-5(15)14-7-4-2-3-6(10(16)17)8(7)9(11,12)13/h2-4,16-17H,1H3,(H,14,15)
InChIKeyLSZTZDBDVSJBGU-UHFFFAOYSA-N
XLogP0.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.98
LogP ≤ 50.34
H-Bond Donors ≤ 53
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-acetamido-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid (CID 67881078) is [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid is CC(=O)Nc1cccc(B(O)O)c1C(F)(F)F.
What is the InChIKey of [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is LSZTZDBDVSJBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BF3NO3/c1-5(15)14-7-4-2-3-6(10(16)17)8(7)9(11,12)13/h2-4,16-17H,1H3,(H,14,15).
What are the key properties of [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid?
[3-acetamido-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 246.98 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 67881078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).