[1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid

C23H24BrF4O3PS — CID 87146877

About [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid

[1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid (PubChem CID 87146877) has the molecular formula C23H24BrF4O3PS and a molecular weight of 567.38 g/mol. Its IUPAC name is [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid.

Molecular Properties

• Compound Name: [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid
• PubChem CID: 87146877
• Molecular Formula: C23H24BrF4O3PS
• Molecular Weight: 567.38 g/mol
• Exact Mass: 566.03
• IUPAC Name: [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid
• SMILES: CC(C)C(C)(C)OP(=O)(O)C(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br
• InChI: InChI=1S/C23H24BrF4O3PS/c1-13(2)22(3,4)31-32(29,30)18(21-20(24)15-7-5-6-8-19(15)33-21)12-14-9-10-17(25)16(11-14)23(26,27)28/h5-11,13,18H,12H2,1-4H3,(H,29,30)
• InChIKey: NIUXSUKLXQRFRD-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.38
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid?

The IUPAC name of [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid (CID 87146877) is [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid.

What is the SMILES notation for [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid?

The canonical SMILES for [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid is CC(C)C(C)(C)OP(=O)(O)C(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1Br.

What is the InChIKey of [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid?

The InChIKey is NIUXSUKLXQRFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF4O3PS/c1-13(2)22(3,4)31-32(29,30)18(21-20(24)15-7-5-6-8-19(15)33-21)12-14-9-10-17(25)16(11-14)23(26,27)28/h5-11,13,18H,12H2,1-4H3,(H,29,30).

What are the key properties of [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid?

[1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid has a molecular weight of 567.38 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-bromo-1-benzothiophen-2-yl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-(2,3-dimethylbutan-2-yloxy)phosphinic acid is sourced from PubChem (CID 87146877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).