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

C16H8BrF3OS — CID 132576570

IUPAC1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H8BrF3OS/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
InChIKeyXHZMDXYQJZZXNX-UHFFFAOYSA-N
MW385.20 g/mol
LogP6.08
Rot. Bonds2

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

1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone (PubChem CID 132576570) has the molecular formula C16H8BrF3OS and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
PubChem CID132576570
Molecular FormulaC16H8BrF3OS
Molecular Weight385.20 g/mol
Exact Mass383.94
IUPAC Name1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1sc2ccccc2c1-c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H8BrF3OS/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
InChIKeyXHZMDXYQJZZXNX-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.20
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone (CID 132576570) is 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone is O=C(c1sc2ccccc2c1-c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is XHZMDXYQJZZXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF3OS/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-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone?
1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 385.20 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1-benzothiophen-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 132576570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).