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

C17H11F3OS — CID 132576564

IUPAC2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESCc1cccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)c1
InChIInChI=1S/C17H11F3OS/c1-10-5-4-6-11(9-10)14-12-7-2-3-8-13(12)22-15(14)16(21)17(18,19)20/h2-9H,1H3
InChIKeyBYJXNWCICHYQFM-UHFFFAOYSA-N
MW320.34 g/mol
LogP5.62
Rot. Bonds2

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

2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 132576564) has the molecular formula C17H11F3OS and a molecular weight of 320.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID132576564
Molecular FormulaC17H11F3OS
Molecular Weight320.34 g/mol
Exact Mass320.05
IUPAC Name2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone
SMILESCc1cccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)c1
InChIInChI=1S/C17H11F3OS/c1-10-5-4-6-11(9-10)14-12-7-2-3-8-13(12)22-15(14)16(21)17(18,19)20/h2-9H,1H3
InChIKeyBYJXNWCICHYQFM-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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone (CID 132576564) is 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone is Cc1cccc(-c2c(C(=O)C(F)(F)F)sc3ccccc23)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is BYJXNWCICHYQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3OS/c1-10-5-4-6-11(9-10)14-12-7-2-3-8-13(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-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[3-(3-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-(3-methylphenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 132576564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).