2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone

C17H11F3OS — CID 132576573

IUPAC2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
SMILESCc1ccc2sc(C(=O)C(F)(F)F)c(-c3ccccc3)c2c1
InChIInChI=1S/C17H11F3OS/c1-10-7-8-13-12(9-10)14(11-5-3-2-4-6-11)15(22-13)16(21)17(18,19)20/h2-9H,1H3
InChIKeyPQASESNPVAQNKP-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.62
Rot. Bonds2

About 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone

2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone (PubChem CID 132576573) has the molecular formula C17H11F3OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
PubChem CID132576573
Molecular FormulaC17H11F3OS
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone
SMILESCc1ccc2sc(C(=O)C(F)(F)F)c(-c3ccccc3)c2c1
InChIInChI=1S/C17H11F3OS/c1-10-7-8-13-12(9-10)14(11-5-3-2-4-6-11)15(22-13)16(21)17(18,19)20/h2-9H,1H3
InChIKeyPQASESNPVAQNKP-UHFFFAOYSA-N
XLogP5.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.34
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoro-1-(3-phenyl-1-benzothiophen-2-yl)ethanone
CID 132576562
1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
CID 132576567
2,2,2-trifluoro-1-[3-(2-phenylphenyl)-1-benzothiophen-2-yl]ethanone
CID 141435467
5-methyl-3-sulfanyl-1-benzothiophene-2-carboxylic acid
CID 130959828
3,5-dimethyl-1-benzothiophene-2-carboxylic acid;ethane
CID 142205724
ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate
CID 135027677
(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
CID 69307323
3-ethoxy-5-methyl-1-benzothiophene-2-carboxylic acid
CID 118444655
5-methyl-3-(2,2,2-trifluoroacetyl)-1H-indole-2-carboxylic acid
CID 84641540
6-methyl-2,3-diphenyl-1-benzothiophene
CID 13027057
1-(7-methyl-1-phenylnaphthalen-2-yl)ethanone
CID 142221804
3-amino-N-(1-methoxy-2-methylpropan-2-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 107932523

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone (CID 132576573) is 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone is Cc1ccc2sc(C(=O)C(F)(F)F)c(-c3ccccc3)c2c1.
What is the InChIKey of 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is PQASESNPVAQNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3OS/c1-10-7-8-13-12(9-10)14(11-5-3-2-4-6-11)15(22-13)16(21)17(18,19)20/h2-9H,1H3.
What are the key properties of 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone?
2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 320.34 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(5-methyl-3-phenyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 132576573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).