[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid

C9H7BF2O2S — CID 167731429

IUPAC[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid
SMILESOB(O)c1ccc2sc(C(F)F)cc2c1
InChIInChI=1S/C9H7BF2O2S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4,9,13-14H
InChIKeyZTMZTESCAZJPHZ-UHFFFAOYSA-N
MW228.03 g/mol
LogP1.52
Rot. Bonds2

About [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid

[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid (PubChem CID 167731429) has the molecular formula C9H7BF2O2S and a molecular weight of 228.03 g/mol. Its IUPAC name is [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid.

Molecular Properties

Compound Name[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid
PubChem CID167731429
Molecular FormulaC9H7BF2O2S
Molecular Weight228.03 g/mol
Exact Mass228.02
IUPAC Name[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid
SMILESOB(O)c1ccc2sc(C(F)F)cc2c1
InChIInChI=1S/C9H7BF2O2S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4,9,13-14H
InChIKeyZTMZTESCAZJPHZ-UHFFFAOYSA-N
XLogP1.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid?
The IUPAC name of [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid (CID 167731429) is [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid.
What is the SMILES notation for [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid?
The canonical SMILES for [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid is OB(O)c1ccc2sc(C(F)F)cc2c1.
What is the InChIKey of [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid?
The InChIKey is ZTMZTESCAZJPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF2O2S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4,9,13-14H.
What are the key properties of [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid?
[2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid has a molecular weight of 228.03 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethyl)-1-benzothiophen-5-yl]boronic acid is sourced from PubChem (CID 167731429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).