1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone

C16H8ClF3OS — CID 132576567

IUPAC1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H8ClF3OS/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
InChIKeyOPXQOAMOMNYQEF-UHFFFAOYSA-N
MW340.75 g/mol
LogP5.97
Rot. Bonds2

About 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone

1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 132576567) has the molecular formula C16H8ClF3OS and a molecular weight of 340.75 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID132576567
Molecular FormulaC16H8ClF3OS
Molecular Weight340.75 g/mol
Exact Mass339.99
IUPAC Name1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C16H8ClF3OS/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
InChIKeyOPXQOAMOMNYQEF-UHFFFAOYSA-N
XLogP5.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.75
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone (CID 132576567) is 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1sc2ccccc2c1-c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is OPXQOAMOMNYQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3OS/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 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 340.75 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 132576567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).