1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one

C12H9F3OS — CID 117196113

IUPAC1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
SMILESCC(=O)Cc1csc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H9F3OS/c1-7(16)4-8-6-17-11-5-9(12(13,14)15)2-3-10(8)11/h2-3,5-6H,4H2,1H3
InChIKeyLVQYNQORRBGTPD-UHFFFAOYSA-N
MW258.26 g/mol
LogP4.05
Rot. Bonds2

About 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one

1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one (PubChem CID 117196113) has the molecular formula C12H9F3OS and a molecular weight of 258.26 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
PubChem CID117196113
Molecular FormulaC12H9F3OS
Molecular Weight258.26 g/mol
Exact Mass258.03
IUPAC Name1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one
SMILESCC(=O)Cc1csc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C12H9F3OS/c1-7(16)4-8-6-17-11-5-9(12(13,14)15)2-3-10(8)11/h2-3,5-6H,4H2,1H3
InChIKeyLVQYNQORRBGTPD-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

1-[2-(bromomethyl)-5-(trifluoromethyl)phenyl]propan-2-one
CID 131281956
2-methyl-3-[5-(trifluoromethyl)-1-benzothiophen-3-yl]propanoic acid
CID 117120692
4-ethoxy-N-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]butyl]benzamide;hydrochloride
CID 139993877
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
(1R)-2-[[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 154544064
methyl 2-[6-[[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 20770858
1-[8-(trifluoromethyl)dibenzothiophen-2-yl]ethanone
CID 122641680
(6-fluoro-1-benzothiophen-3-yl)methanol
CID 71649882
2-[6-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1-benzothiophen-3-yl]acetic acid
CID 10368353
2-[6-chloro-2-methyl-3-[6-(trifluoromethyl)-1-benzothiophen-3-yl]indol-1-yl]acetic acid
CID 138662597
6-[4-[6-(trifluoromethyl)-1-benzothiophen-3-yl]piperazin-1-yl]hexanamide
CID 23136822
methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate
CID 151404846

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one?
The IUPAC name of 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one (CID 117196113) is 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one.
What is the SMILES notation for 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one?
The canonical SMILES for 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one is CC(=O)Cc1csc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one?
The InChIKey is LVQYNQORRBGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3OS/c1-7(16)4-8-6-17-11-5-9(12(13,14)15)2-3-10(8)11/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one?
1-[6-(trifluoromethyl)-1-benzothiophen-3-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-[6-(trifluoromethyl)-1-benzothiophen-3-yl]propan-2-one is sourced from PubChem (CID 117196113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).