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

C16H8F4OS — CID 132576566

IUPAC2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H8F4OS/c17-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)22-14(13)15(21)16(18,19)20/h1-8H
InChIKeyILYSGMYOQOEAOF-UHFFFAOYSA-N
MW324.30 g/mol
LogP5.45
Rot. Bonds2

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

2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone (PubChem CID 132576566) has the molecular formula C16H8F4OS and a molecular weight of 324.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone
PubChem CID132576566
Molecular FormulaC16H8F4OS
Molecular Weight324.30 g/mol
Exact Mass324.02
IUPAC Name2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C16H8F4OS/c17-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)22-14(13)15(21)16(18,19)20/h1-8H
InChIKeyILYSGMYOQOEAOF-UHFFFAOYSA-N
XLogP5.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.30
LogP ≤ 55.45
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-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone (CID 132576566) is 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone is O=C(c1sc2ccccc2c1-c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone?
The InChIKey is ILYSGMYOQOEAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4OS/c17-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)22-14(13)15(21)16(18,19)20/h1-8H.
What are the key properties of 2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone?
2,2,2-trifluoro-1-[3-(4-fluorophenyl)-1-benzothiophen-2-yl]ethanone has a molecular weight of 324.30 g/mol, XLogP of 5.45, 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-fluorophenyl)-1-benzothiophen-2-yl]ethanone is sourced from PubChem (CID 132576566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).