2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

C15H10F3S+ — CID 46224325

IUPAC2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/C15H10F3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11/h1-10H/q+1
InChIKeyOJPWYNSFXYCPLS-UHFFFAOYSA-N
MW279.31 g/mol
LogP5.73
Rot. Bonds1

About 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium

2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (PubChem CID 46224325) has the molecular formula C15H10F3S+ and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.

Molecular Properties

Compound Name2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
PubChem CID46224325
Molecular FormulaC15H10F3S+
Molecular Weight279.31 g/mol
Exact Mass279.04
IUPAC Name2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium
SMILESFC(F)(F)[s+]1c(-c2ccccc2)cc2ccccc21
InChIInChI=1S/C15H10F3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11/h1-10H/q+1
InChIKeyOJPWYNSFXYCPLS-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.31
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The IUPAC name of 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium (CID 46224325) is 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium.
What is the SMILES notation for 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The canonical SMILES for 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is FC(F)(F)[s+]1c(-c2ccccc2)cc2ccccc21.
What is the InChIKey of 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
The InChIKey is OJPWYNSFXYCPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3S/c16-15(17,18)19-13-9-5-4-8-12(13)10-14(19)11-6-2-1-3-7-11/h1-10H/q+1.
What are the key properties of 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium?
2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium has a molecular weight of 279.31 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(trifluoromethyl)-1-benzothiophen-1-ium is sourced from PubChem (CID 46224325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).