[2-(trifluoromethyl)thiophen-3-yl]boronic acid

C5H4BF3O2S — CID 142472344

IUPAC[2-(trifluoromethyl)thiophen-3-yl]boronic acid
SMILESOB(O)c1ccsc1C(F)(F)F
InChIInChI=1S/C5H4BF3O2S/c7-5(8,9)4-3(6(10)11)1-2-12-4/h1-2,10-11H
InChIKeyXHVQDHCBDZZDRR-UHFFFAOYSA-N
MW195.96 g/mol
LogP0.45
Rot. Bonds1

About [2-(trifluoromethyl)thiophen-3-yl]boronic acid

[2-(trifluoromethyl)thiophen-3-yl]boronic acid (PubChem CID 142472344) has the molecular formula C5H4BF3O2S and a molecular weight of 195.96 g/mol. Its IUPAC name is [2-(trifluoromethyl)thiophen-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(trifluoromethyl)thiophen-3-yl]boronic acid
PubChem CID142472344
Molecular FormulaC5H4BF3O2S
Molecular Weight195.96 g/mol
Exact Mass196.00
IUPAC Name[2-(trifluoromethyl)thiophen-3-yl]boronic acid
SMILESOB(O)c1ccsc1C(F)(F)F
InChIInChI=1S/C5H4BF3O2S/c7-5(8,9)4-3(6(10)11)1-2-12-4/h1-2,10-11H
InChIKeyXHVQDHCBDZZDRR-UHFFFAOYSA-N
XLogP0.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.96
LogP ≤ 50.45
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-(trifluoromethyl)thiophen-3-yl]boronic acid?
The IUPAC name of [2-(trifluoromethyl)thiophen-3-yl]boronic acid (CID 142472344) is [2-(trifluoromethyl)thiophen-3-yl]boronic acid.
What is the SMILES notation for [2-(trifluoromethyl)thiophen-3-yl]boronic acid?
The canonical SMILES for [2-(trifluoromethyl)thiophen-3-yl]boronic acid is OB(O)c1ccsc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)thiophen-3-yl]boronic acid?
The InChIKey is XHVQDHCBDZZDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BF3O2S/c7-5(8,9)4-3(6(10)11)1-2-12-4/h1-2,10-11H.
What are the key properties of [2-(trifluoromethyl)thiophen-3-yl]boronic acid?
[2-(trifluoromethyl)thiophen-3-yl]boronic acid has a molecular weight of 195.96 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)thiophen-3-yl]boronic acid is sourced from PubChem (CID 142472344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).