2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid

C13H11F3O2S — CID 117120692

IUPAC2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid
SMILESCC(Cc1csc2ccc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C13H11F3O2S/c1-7(12(17)18)4-8-6-19-11-3-2-9(5-10(8)11)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyUZHQMUBGYPBYDK-UHFFFAOYSA-N
MW288.29 g/mol
LogP4.18
Rot. Bonds3

About 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid

2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid (PubChem CID 117120692) has the molecular formula C13H11F3O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid
PubChem CID117120692
Molecular FormulaC13H11F3O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC Name2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid
SMILESCC(Cc1csc2ccc(C(F)(F)F)cc12)C(=O)O
InChIInChI=1S/C13H11F3O2S/c1-7(12(17)18)4-8-6-19-11-3-2-9(5-10(8)11)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18)
InChIKeyUZHQMUBGYPBYDK-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
3-[(sulfamoylamino)methyl]-5-(trifluoromethyl)-1-benzothiophene
CID 24805039
1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
CID 117196113
3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 132990133
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]-2-methylpropanoic acid
CID 117398962
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
3-[2-fluoro-4-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107303273
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
2-methyl-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 81007800
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
CID 117202710
3-(2-chlorothiophen-3-yl)-2-methylpropanoic acid
CID 130640023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid (CID 117120692) is 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid is CC(Cc1csc2ccc(C(F)(F)F)cc12)C(=O)O.
What is the InChIKey of 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid?
The InChIKey is UZHQMUBGYPBYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2S/c1-7(12(17)18)4-8-6-19-11-3-2-9(5-10(8)11)13(14,15)16/h2-3,5-7H,4H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid?
2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid has a molecular weight of 288.29 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid is sourced from PubChem (CID 117120692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).