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

C22H24F3O3PS — CID 24946051

IUPAC2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H24F3O3PS/c1-4-27-29(26,28-5-2)19(14-16-9-8-10-17(13-16)22(23,24)25)21-15(3)18-11-6-7-12-20(18)30-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyZSBHNWQLZFHLRG-UHFFFAOYSA-N
MW456.47 g/mol
LogP7.78
Rot. Bonds8

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

2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene (PubChem CID 24946051) has the molecular formula C22H24F3O3PS and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
PubChem CID24946051
Molecular FormulaC22H24F3O3PS
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene
SMILESCCOP(=O)(OCC)C(Cc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIInChI=1S/C22H24F3O3PS/c1-4-27-29(26,28-5-2)19(14-16-9-8-10-17(13-16)22(23,24)25)21-15(3)18-11-6-7-12-20(18)30-21/h6-13,19H,4-5,14H2,1-3H3
InChIKeyZSBHNWQLZFHLRG-UHFFFAOYSA-N
XLogP7.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 57.78
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-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The IUPAC name of 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene (CID 24946051) is 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene.
What is the SMILES notation for 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The canonical SMILES for 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene is CCOP(=O)(OCC)C(Cc1cccc(C(F)(F)F)c1)c1sc2ccccc2c1C.
What is the InChIKey of 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
The InChIKey is ZSBHNWQLZFHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3O3PS/c1-4-27-29(26,28-5-2)19(14-16-9-8-10-17(13-16)22(23,24)25)21-15(3)18-11-6-7-12-20(18)30-21/h6-13,19H,4-5,14H2,1-3H3.
What are the key properties of 2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene?
2-[1-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene has a molecular weight of 456.47 g/mol, XLogP of 7.78, 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-(trifluoromethyl)phenyl]ethyl]-3-methyl-1-benzothiophene is sourced from PubChem (CID 24946051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).