[3-(2,3,4-trifluorophenyl)phenyl]boronic acid

C12H8BF3O2 — CID 67170317

IUPAC[3-(2,3,4-trifluorophenyl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C12H8BF3O2/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17)18/h1-6,17-18H
InChIKeyHBBCKTBNBHCIAV-UHFFFAOYSA-N
MW252.00 g/mol
LogP1.45
Rot. Bonds2

About [3-(2,3,4-trifluorophenyl)phenyl]boronic acid

[3-(2,3,4-trifluorophenyl)phenyl]boronic acid (PubChem CID 67170317) has the molecular formula C12H8BF3O2 and a molecular weight of 252.00 g/mol. Its IUPAC name is [3-(2,3,4-trifluorophenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,3,4-trifluorophenyl)phenyl]boronic acid
PubChem CID67170317
Molecular FormulaC12H8BF3O2
Molecular Weight252.00 g/mol
Exact Mass252.06
IUPAC Name[3-(2,3,4-trifluorophenyl)phenyl]boronic acid
SMILESOB(O)c1cccc(-c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C12H8BF3O2/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17)18/h1-6,17-18H
InChIKeyHBBCKTBNBHCIAV-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3,4-trifluorophenyl)phenyl]boronic acid?
The IUPAC name of [3-(2,3,4-trifluorophenyl)phenyl]boronic acid (CID 67170317) is [3-(2,3,4-trifluorophenyl)phenyl]boronic acid.
What is the SMILES notation for [3-(2,3,4-trifluorophenyl)phenyl]boronic acid?
The canonical SMILES for [3-(2,3,4-trifluorophenyl)phenyl]boronic acid is OB(O)c1cccc(-c2ccc(F)c(F)c2F)c1.
What is the InChIKey of [3-(2,3,4-trifluorophenyl)phenyl]boronic acid?
The InChIKey is HBBCKTBNBHCIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BF3O2/c14-10-5-4-9(11(15)12(10)16)7-2-1-3-8(6-7)13(17)18/h1-6,17-18H.
What are the key properties of [3-(2,3,4-trifluorophenyl)phenyl]boronic acid?
[3-(2,3,4-trifluorophenyl)phenyl]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 [3-(2,3,4-trifluorophenyl)phenyl]boronic acid is sourced from PubChem (CID 67170317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).