[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid

C7H5BF3IO2 — CID 163581768

IUPAC[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(F)c(C(F)(F)I)c1
InChIInChI=1S/C7H5BF3IO2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
InChIKeyGIDKDWTUVWTOBB-UHFFFAOYSA-N
MW315.83 g/mol
LogP0.99
Rot. Bonds2

About [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid

[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid (PubChem CID 163581768) has the molecular formula C7H5BF3IO2 and a molecular weight of 315.83 g/mol. Its IUPAC name is [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid
PubChem CID163581768
Molecular FormulaC7H5BF3IO2
Molecular Weight315.83 g/mol
Exact Mass315.94
IUPAC Name[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(F)c(C(F)(F)I)c1
InChIInChI=1S/C7H5BF3IO2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H
InChIKeyGIDKDWTUVWTOBB-UHFFFAOYSA-N
XLogP0.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid (CID 163581768) is [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid is OB(O)c1ccc(F)c(C(F)(F)I)c1.
What is the InChIKey of [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid?
The InChIKey is GIDKDWTUVWTOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BF3IO2/c9-6-2-1-4(8(13)14)3-5(6)7(10,11)12/h1-3,13-14H.
What are the key properties of [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid?
[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid has a molecular weight of 315.83 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 163581768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).