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

C10H5F3O2S — CID 2783043

IUPAC5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKeyROIKYRUNAMGSHG-UHFFFAOYSA-N
MW246.21 g/mol
LogP3.62
Rot. Bonds1

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

5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 2783043) has the molecular formula C10H5F3O2S and a molecular weight of 246.21 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID2783043
Molecular FormulaC10H5F3O2S
Molecular Weight246.21 g/mol
Exact Mass246.00
IUPAC Name5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKeyROIKYRUNAMGSHG-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid (CID 2783043) is 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is ROIKYRUNAMGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15).
What are the key properties of 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid?
5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 246.21 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 2783043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).