6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid

C16H9F3O2S — CID 142727871

IUPAC6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(15(20)21)22-13(11)7-10/h1-8H,(H,20,21)
InChIKeyZFJMIILFASGLHE-UHFFFAOYSA-N
MW322.31 g/mol
LogP5.29
Rot. Bonds2

About 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid

6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid (PubChem CID 142727871) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
PubChem CID142727871
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2s1
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(15(20)21)22-13(11)7-10/h1-8H,(H,20,21)
InChIKeyZFJMIILFASGLHE-UHFFFAOYSA-N
XLogP5.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methyl-1-benzothiophene-2-carboxylic acid
CID 12813850
thieno[2,3-f][1]benzothiole-2,6-dicarboxylic acid
CID 139034065
2-(3-methylbut-2-en-2-yl)-6-(trifluoromethyl)-1-benzothiophene
CID 139493187
2-amino-4-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 151442239
1-[6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-one
CID 66823529
2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 43333581
2-(1-benzothiophene-2-carbonylamino)-4-[4-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
CID 25227242
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
5-(2,2,2-trifluoroacetyl)-1-benzothiophene-2-carboxylic acid
CID 90141187
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-4-carboxylic acid
CID 115109546
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
phenyl-[3-[[1-[5-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 67517513

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid (CID 142727871) is 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid is O=C(O)c1cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2s1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid?
The InChIKey is ZFJMIILFASGLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)12-5-3-9(4-6-12)10-1-2-11-8-14(15(20)21)22-13(11)7-10/h1-8H,(H,20,21).
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid?
6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 142727871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).