2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid

C12H11F3O2S — CID 117198055

IUPAC2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(C(=O)O)C1Cc2c(cccc2C(F)(F)F)S1
InChIInChI=1S/C12H11F3O2S/c1-6(11(16)17)10-5-7-8(12(13,14)15)3-2-4-9(7)18-10/h2-4,6,10H,5H2,1H3,(H,16,17)
InChIKeyQGTREZDGRAVZOJ-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.44
Rot. Bonds2

About 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid

2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid (PubChem CID 117198055) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
PubChem CID117198055
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Name2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid
SMILESCC(C(=O)O)C1Cc2c(cccc2C(F)(F)F)S1
InChIInChI=1S/C12H11F3O2S/c1-6(11(16)17)10-5-7-8(12(13,14)15)3-2-4-9(7)18-10/h2-4,6,10H,5H2,1H3,(H,16,17)
InChIKeyQGTREZDGRAVZOJ-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
1-amino-4-(trifluoromethyl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 115045511
(2S)-2-[2-chloro-3-(trifluoromethyl)phenyl]propanoic acid
CID 129389983
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
2-[3-[2-fluoro-3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 176514359
2-cyclopropyl-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 114971304
2-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propanoic acid
CID 175420502
(2R)-2-[2-fluoro-6-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 57032402
3-(4-methoxy-2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropanoic acid
CID 117199032
2-[2,5-dioxo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 43827038
propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 150510773
2-[1-methyl-7-(trifluoromethyl)indol-2-yl]propanoic acid
CID 117196564

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The IUPAC name of 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid (CID 117198055) is 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid is CC(C(=O)O)C1Cc2c(cccc2C(F)(F)F)S1.
What is the InChIKey of 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
The InChIKey is QGTREZDGRAVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-6(11(16)17)10-5-7-8(12(13,14)15)3-2-4-9(7)18-10/h2-4,6,10H,5H2,1H3,(H,16,17).
What are the key properties of 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid?
2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid has a molecular weight of 276.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)-2,3-dihydro-1-benzothiophen-2-yl]propanoic acid is sourced from PubChem (CID 117198055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).