(2,4,6-trifluoro-3-phenylphenyl)boronic acid

C12H8BF3O2 — CID 155675597

IUPAC(2,4,6-trifluoro-3-phenylphenyl)boronic acid
SMILESOB(O)c1c(F)cc(F)c(-c2ccccc2)c1F
InChIInChI=1S/C12H8BF3O2/c14-8-6-9(15)11(13(17)18)12(16)10(8)7-4-2-1-3-5-7/h1-6,17-18H
InChIKeyPVHYSZQFJYAIRO-UHFFFAOYSA-N
MW252.00 g/mol
LogP1.45
Rot. Bonds2

About (2,4,6-trifluoro-3-phenylphenyl)boronic acid

(2,4,6-trifluoro-3-phenylphenyl)boronic acid (PubChem CID 155675597) has the molecular formula C12H8BF3O2 and a molecular weight of 252.00 g/mol. Its IUPAC name is (2,4,6-trifluoro-3-phenylphenyl)boronic acid.

Molecular Properties

Compound Name(2,4,6-trifluoro-3-phenylphenyl)boronic acid
PubChem CID155675597
Molecular FormulaC12H8BF3O2
Molecular Weight252.00 g/mol
Exact Mass252.06
IUPAC Name(2,4,6-trifluoro-3-phenylphenyl)boronic acid
SMILESOB(O)c1c(F)cc(F)c(-c2ccccc2)c1F
InChIInChI=1S/C12H8BF3O2/c14-8-6-9(15)11(13(17)18)12(16)10(8)7-4-2-1-3-5-7/h1-6,17-18H
InChIKeyPVHYSZQFJYAIRO-UHFFFAOYSA-N
XLogP1.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.00
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4,6-trifluoro-3-phenylphenyl)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

Biphenyl
CID 7095
Phenylethane Boronic Acid
CID 65389
2-Fluorobiphenyl
CID 67579
4,4'-Biphenyldiboronic Acid
CID 2734608
1,1'-Biphenyl-4-yl-boronic acid
CID 151253
(3-Phenylphenyl)boronic acid
CID 2734315
3-(Trifluoromethyl)phenylboronic acid
CID 2734388
4-(Trifluoromethyl)phenylboronic acid
CID 2734389
B-(4-Nonylphenyl)boronic acid
CID 4589192
Boronic acid, (4-ethylphenyl)-
CID 2734352
Biphenyl-d10
CID 137030
(Naphthalen-2-yl)boronic acid
CID 2734375

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluoro-3-phenylphenyl)boronic acid?
The IUPAC name of (2,4,6-trifluoro-3-phenylphenyl)boronic acid (CID 155675597) is (2,4,6-trifluoro-3-phenylphenyl)boronic acid.
What is the SMILES notation for (2,4,6-trifluoro-3-phenylphenyl)boronic acid?
The canonical SMILES for (2,4,6-trifluoro-3-phenylphenyl)boronic acid is OB(O)c1c(F)cc(F)c(-c2ccccc2)c1F.
What is the InChIKey of (2,4,6-trifluoro-3-phenylphenyl)boronic acid?
The InChIKey is PVHYSZQFJYAIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BF3O2/c14-8-6-9(15)11(13(17)18)12(16)10(8)7-4-2-1-3-5-7/h1-6,17-18H.
What are the key properties of (2,4,6-trifluoro-3-phenylphenyl)boronic acid?
(2,4,6-trifluoro-3-phenylphenyl)boronic acid has a molecular weight of 252.00 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trifluoro-3-phenylphenyl)boronic acid is sourced from PubChem (CID 155675597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).