(3-bromo-2,4,5-trifluorophenyl)boronic acid

C6H3BBrF3O2 — CID 154814175

IUPAC(3-bromo-2,4,5-trifluorophenyl)boronic acid
SMILESOB(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C6H3BBrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1,12-13H
InChIKeyMXVVQUAQDGEKDZ-UHFFFAOYSA-N
MW254.80 g/mol
LogP0.55
Rot. Bonds1

About (3-bromo-2,4,5-trifluorophenyl)boronic acid

(3-bromo-2,4,5-trifluorophenyl)boronic acid (PubChem CID 154814175) has the molecular formula C6H3BBrF3O2 and a molecular weight of 254.80 g/mol. Its IUPAC name is (3-bromo-2,4,5-trifluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-bromo-2,4,5-trifluorophenyl)boronic acid
PubChem CID154814175
Molecular FormulaC6H3BBrF3O2
Molecular Weight254.80 g/mol
Exact Mass253.94
IUPAC Name(3-bromo-2,4,5-trifluorophenyl)boronic acid
SMILESOB(O)c1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C6H3BBrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1,12-13H
InChIKeyMXVVQUAQDGEKDZ-UHFFFAOYSA-N
XLogP0.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-bromo-2,4,5-trifluorophenyl)boronic acid?
The IUPAC name of (3-bromo-2,4,5-trifluorophenyl)boronic acid (CID 154814175) is (3-bromo-2,4,5-trifluorophenyl)boronic acid.
What is the SMILES notation for (3-bromo-2,4,5-trifluorophenyl)boronic acid?
The canonical SMILES for (3-bromo-2,4,5-trifluorophenyl)boronic acid is OB(O)c1cc(F)c(F)c(Br)c1F.
What is the InChIKey of (3-bromo-2,4,5-trifluorophenyl)boronic acid?
The InChIKey is MXVVQUAQDGEKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BBrF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1,12-13H.
What are the key properties of (3-bromo-2,4,5-trifluorophenyl)boronic acid?
(3-bromo-2,4,5-trifluorophenyl)boronic acid has a molecular weight of 254.80 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,5-trifluorophenyl)boronic acid is sourced from PubChem (CID 154814175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).