7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid

C16H9F3O2S — CID 14054335

IUPAC7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C(F)(F)F)c2)c2sccc2c1
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-3-1-2-9(7-12)13-8-11(15(20)21)6-10-4-5-22-14(10)13/h1-8H,(H,20,21)
InChIKeyFILQOPIKHLJQQO-UHFFFAOYSA-N
MW322.31 g/mol
LogP5.29
Rot. Bonds2

About 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid

7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid (PubChem CID 14054335) has the molecular formula C16H9F3O2S and a molecular weight of 322.31 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid
PubChem CID14054335
Molecular FormulaC16H9F3O2S
Molecular Weight322.31 g/mol
Exact Mass322.03
IUPAC Name7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(C(F)(F)F)c2)c2sccc2c1
InChIInChI=1S/C16H9F3O2S/c17-16(18,19)12-3-1-2-9(7-12)13-8-11(15(20)21)6-10-4-5-22-14(10)13/h1-8H,(H,20,21)
InChIKeyFILQOPIKHLJQQO-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

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Related Compounds

4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
4,5-difluoro-2-[3-(trifluoromethyl)phenyl]benzoic acid
CID 118812821
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 87086730
2-methyl-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227606
azuleno[1,2-b]thiophene
CID 5257479
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
3-fluoro-4-[3-(trifluoromethyl)phenyl]benzoyl chloride
CID 134620216
3-[3-(trifluoromethyl)phenyl]quinoline-2-carboxylic acid
CID 154248063
3-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 68949773
phenyl-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]methanone
CID 135016793
2-(trifluoromethyl)-4-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylic acid
CID 166784470

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid?
The IUPAC name of 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid (CID 14054335) is 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid.
What is the SMILES notation for 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid?
The canonical SMILES for 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid is O=C(O)c1cc(-c2cccc(C(F)(F)F)c2)c2sccc2c1.
What is the InChIKey of 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid?
The InChIKey is FILQOPIKHLJQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3O2S/c17-16(18,19)12-3-1-2-9(7-12)13-8-11(15(20)21)6-10-4-5-22-14(10)13/h1-8H,(H,20,21).
What are the key properties of 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid?
7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-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 7-[3-(trifluoromethyl)phenyl]-1-benzothiophene-5-carboxylic acid is sourced from PubChem (CID 14054335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).