[2-formyl-4-(trifluoromethyl)phenyl]boronic acid

C8H6BF3O3 — CID 53216333

IUPAC[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-4,14-15H
InChIKeyXMALWAHKGBEGSV-UHFFFAOYSA-N
MW217.94 g/mol
LogP0.20
Rot. Bonds2

About [2-formyl-4-(trifluoromethyl)phenyl]boronic acid

[2-formyl-4-(trifluoromethyl)phenyl]boronic acid (PubChem CID 53216333) has the molecular formula C8H6BF3O3 and a molecular weight of 217.94 g/mol. Its IUPAC name is [2-formyl-4-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
PubChem CID53216333
Molecular FormulaC8H6BF3O3
Molecular Weight217.94 g/mol
Exact Mass218.04
IUPAC Name[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
SMILESO=Cc1cc(C(F)(F)F)ccc1B(O)O
InChIInChI=1S/C8H6BF3O3/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-4,14-15H
InChIKeyXMALWAHKGBEGSV-UHFFFAOYSA-N
XLogP0.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.94
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-formyl-4-(trifluoromethyl)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(trifluoromethyl)phthalaldehyde
CID 23496648
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
azane;[2,4-bis(trifluoromethyl)phenyl]boronic acid
CID 162335325
[2-formyl-4-(trifluoromethyl)phenyl]oxidanium
CID 147170716
2-iodo-5-(trifluoromethyl)benzaldehyde
CID 71650906
[2-amino-5-(trifluoromethyl)phenyl]boronic acid
CID 68785619
2-propan-2-yloxy-5-(trifluoromethyl)benzaldehyde
CID 157049199
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
[2-cyano-4-(trifluoromethyl)phenyl]boronic acid
CID 53216599
2-(2,4-dimethylphenyl)-5-(trifluoromethyl)benzaldehyde
CID 172649093
[2-(dimethylamino)-5-(trifluoromethyl)phenyl]boronic acid
CID 91758868
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859

Frequently Asked Questions

What is the IUPAC name of [2-formyl-4-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-formyl-4-(trifluoromethyl)phenyl]boronic acid (CID 53216333) is [2-formyl-4-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-formyl-4-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-formyl-4-(trifluoromethyl)phenyl]boronic acid is O=Cc1cc(C(F)(F)F)ccc1B(O)O.
What is the InChIKey of [2-formyl-4-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is XMALWAHKGBEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3O3/c10-8(11,12)6-1-2-7(9(14)15)5(3-6)4-13/h1-4,14-15H.
What are the key properties of [2-formyl-4-(trifluoromethyl)phenyl]boronic acid?
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 217.94 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-formyl-4-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 53216333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).