1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one

C12H9F3OS — CID 117196513

IUPAC1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
SMILESCC(=O)Cc1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H9F3OS/c1-7(16)5-9-6-8-3-2-4-10(11(8)17-9)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyKPLHQOIYKRUTEN-UHFFFAOYSA-N
MW258.26 g/mol
LogP4.05
Rot. Bonds2

About 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one

1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one (PubChem CID 117196513) has the molecular formula C12H9F3OS and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
PubChem CID117196513
Molecular FormulaC12H9F3OS
Molecular Weight258.26 g/mol
Exact Mass258.03
IUPAC Name1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one
SMILESCC(=O)Cc1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C12H9F3OS/c1-7(16)5-9-6-8-3-2-4-10(11(8)17-9)12(13,14)15/h2-4,6H,5H2,1H3
InChIKeyKPLHQOIYKRUTEN-UHFFFAOYSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-amine
CID 117196527
ethyl 7-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 51063894
2-hydroxy-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetic acid
CID 115072390
7-(trifluoromethyl)-1-benzothiophene-2-tellurol
CID 162611841
methyl 2-amino-2-[7-(trifluoromethyl)-1-benzothiophen-2-yl]acetate
CID 115072389
1-[[7-(trifluoromethyl)-1-benzothiophen-2-yl]methyl]piperazine
CID 117196518
5-[7-(trifluoromethyl)-1-benzothiophen-2-yl]-1,2-oxazole-3-carboxylic acid
CID 115109774
1-[5-(trifluoromethyl)naphthalen-1-yl]propan-2-one
CID 69366475
1-[7-(trifluoromethyl)-1-benzofuran-2-yl]ethanone
CID 117196464
1-[4-(trifluoromethyl)-1-benzofuran-2-yl]propan-2-one
CID 117194219
1-[2-bromo-6-(trifluoromethyl)phenyl]propan-2-one
CID 117450989
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091833

Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one?
The IUPAC name of 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one (CID 117196513) is 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one.
What is the SMILES notation for 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one?
The canonical SMILES for 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one is CC(=O)Cc1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one?
The InChIKey is KPLHQOIYKRUTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3OS/c1-7(16)5-9-6-8-3-2-4-10(11(8)17-9)12(13,14)15/h2-4,6H,5H2,1H3.
What are the key properties of 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one?
1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one has a molecular weight of 258.26 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-1-benzothiophen-2-yl]propan-2-one is sourced from PubChem (CID 117196513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).