5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

C10H4BrF3O2S — CID 71417901

IUPAC5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccc(Br)cc2c1C(F)(F)F
InChIInChI=1S/C10H4BrF3O2S/c11-4-1-2-6-5(3-4)7(10(12,13)14)8(17-6)9(15)16/h1-3H,(H,15,16)
InChIKeySGKJYBHVYICJTJ-UHFFFAOYSA-N
MW325.11 g/mol
LogP4.38
Rot. Bonds1

About 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 71417901) has the molecular formula C10H4BrF3O2S and a molecular weight of 325.11 g/mol. Its IUPAC name is 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID71417901
Molecular FormulaC10H4BrF3O2S
Molecular Weight325.11 g/mol
Exact Mass323.91
IUPAC Name5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2ccc(Br)cc2c1C(F)(F)F
InChIInChI=1S/C10H4BrF3O2S/c11-4-1-2-6-5(3-4)7(10(12,13)14)8(17-6)9(15)16/h1-3H,(H,15,16)
InChIKeySGKJYBHVYICJTJ-UHFFFAOYSA-N
XLogP4.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 71417901) is 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2ccc(Br)cc2c1C(F)(F)F.
What is the InChIKey of 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is SGKJYBHVYICJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF3O2S/c11-4-1-2-6-5(3-4)7(10(12,13)14)8(17-6)9(15)16/h1-3H,(H,15,16).
What are the key properties of 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 325.11 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 71417901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).