[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid

C10H10BF3O2 — CID 66521483

IUPAC[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(C2CC2)ccc1C(F)(F)F
InChIInChI=1S/C10H10BF3O2/c12-10(13,14)8-4-3-7(6-1-2-6)5-9(8)11(15)16/h3-6,15-16H,1-2H2
InChIKeyRRULOTKVDWZYKF-UHFFFAOYSA-N
MW229.99 g/mol
LogP1.26
Rot. Bonds2

About [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid

[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 66521483) has the molecular formula C10H10BF3O2 and a molecular weight of 229.99 g/mol. Its IUPAC name is [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid
PubChem CID66521483
Molecular FormulaC10H10BF3O2
Molecular Weight229.99 g/mol
Exact Mass230.07
IUPAC Name[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(C2CC2)ccc1C(F)(F)F
InChIInChI=1S/C10H10BF3O2/c12-10(13,14)8-4-3-7(6-1-2-6)5-9(8)11(15)16/h3-6,15-16H,1-2H2
InChIKeyRRULOTKVDWZYKF-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.99
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5-cyclopropyl-2-(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

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid (CID 66521483) is [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid is OB(O)c1cc(C2CC2)ccc1C(F)(F)F.
What is the InChIKey of [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is RRULOTKVDWZYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3O2/c12-10(13,14)8-4-3-7(6-1-2-6)5-9(8)11(15)16/h3-6,15-16H,1-2H2.
What are the key properties of [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid?
[5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 229.99 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 66521483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).