[3-bromo-5-(trifluoromethyl)phenyl]boronic acid

C7H5BBrF3O2 — CID 44717477

IUPAC[3-bromo-5-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C7H5BBrF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H
InChIKeyVBYUDGIATDPECY-UHFFFAOYSA-N
MW268.83 g/mol
LogP1.15
Rot. Bonds1

About [3-bromo-5-(trifluoromethyl)phenyl]boronic acid

[3-bromo-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 44717477) has the molecular formula C7H5BBrF3O2 and a molecular weight of 268.83 g/mol. Its IUPAC name is [3-bromo-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-bromo-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID44717477
Molecular FormulaC7H5BBrF3O2
Molecular Weight268.83 g/mol
Exact Mass267.95
IUPAC Name[3-bromo-5-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C7H5BBrF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H
InChIKeyVBYUDGIATDPECY-UHFFFAOYSA-N
XLogP1.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.83
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-bromo-5-(trifluoromethyl)phenyl]boronic acid (CID 44717477) is [3-bromo-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-bromo-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-bromo-5-(trifluoromethyl)phenyl]boronic acid is OB(O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of [3-bromo-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is VBYUDGIATDPECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BBrF3O2/c9-6-2-4(7(10,11)12)1-5(3-6)8(13)14/h1-3,13-14H.
What are the key properties of [3-bromo-5-(trifluoromethyl)phenyl]boronic acid?
[3-bromo-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 268.83 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 44717477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).