2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene

C22H23F4O3PS — CID 24946233

IUPAC2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H23F4O3PS/c1-4-28-30(27,29-5-2)19(21-14(3)18-8-6-7-9-20(18)31-21)12-15-10-16(22(24,25)26)13-17(23)11-15/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyZZWGCHUBPJUHOI-UHFFFAOYSA-N
MW474.46 g/mol
LogP7.92
Rot. Bonds8

About 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene

2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene (PubChem CID 24946233) has the molecular formula C22H23F4O3PS and a molecular weight of 474.46 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
PubChem CID24946233
Molecular FormulaC22H23F4O3PS
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cc(F)cc(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H23F4O3PS/c1-4-28-30(27,29-5-2)19(21-14(3)18-8-6-7-9-20(18)31-21)12-15-10-16(22(24,25)26)13-17(23)11-15/h6-11,13,19H,4-5,12H2,1-3H3
InChIKeyZZWGCHUBPJUHOI-UHFFFAOYSA-N
XLogP7.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene (CID 24946233) is 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cc(F)cc(C(F)(F)F)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The InChIKey is ZZWGCHUBPJUHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4O3PS/c1-4-28-30(27,29-5-2)19(21-14(3)18-8-6-7-9-20(18)31-21)12-15-10-16(22(24,25)26)13-17(23)11-15/h6-11,13,19H,4-5,12H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene has a molecular weight of 474.46 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-diethoxyphosphoryl-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24946233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).