2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone

C17H11F3OS — CID 132576563

IUPAC2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESCc1ccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)cc1
InChIInChI=1S/C17H11F3OS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)22-15(14)16(21)17(18,19)20/h2-9H,1H3
InChIKeyFCOAULBIBYTMSK-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.62
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone

2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 132576563) has the molecular formula C17H11F3OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID132576563
Molecular FormulaC17H11F3OS
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESCc1ccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)cc1
InChIInChI=1S/C17H11F3OS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)22-15(14)16(21)17(18,19)20/h2-9H,1H3
InChIKeyFCOAULBIBYTMSK-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-[3-(4-methylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone (CID 132576563) is 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone is Cc1ccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is FCOAULBIBYTMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3OS/c1-10-6-8-11(9-7-10)14-12-4-2-3-5-13(12)22-15(14)16(21)17(18,19)20/h2-9H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[3-(4-methylphenyl)-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-[3-(4-methylphenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 132576563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).