2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid

C13H13F3O2S — CID 117202710

IUPAC2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(CC1Cc2ccc(C(F)(F)F)cc2S1)C(=O)O
InChIInChI=1S/C13H13F3O2S/c1-7(12(17)18)4-10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,6-7,10H,4-5H2,1H3,(H,17,18)
InChIKeyUPJPXUDUXVCSMS-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.83
Rot. Bonds3

About 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid

2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid (PubChem CID 117202710) has the molecular formula C13H13F3O2S and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
PubChem CID117202710
Molecular FormulaC13H13F3O2S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Name2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(CC1Cc2ccc(C(F)(F)F)cc2S1)C(=O)O
InChIInChI=1S/C13H13F3O2S/c1-7(12(17)18)4-10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,6-7,10H,4-5H2,1H3,(H,17,18)
InChIKeyUPJPXUDUXVCSMS-UHFFFAOYSA-N
XLogP3.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid (CID 117202710) is 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid is CC(CC1Cc2ccc(C(F)(F)F)cc2S1)C(=O)O.
What is the InChIKey of 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is UPJPXUDUXVCSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2S/c1-7(12(17)18)4-10-5-8-2-3-9(13(14,15)16)6-11(8)19-10/h2-3,6-7,10H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 290.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[6-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 117202710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).