2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

C13H15ClF3S+ — CID 172784317

IUPAC2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCCCCc1cc2ccccc2[s+]1C(F)(F)F.Cl
InChIInChI=1S/C13H14F3S.ClH/c1-2-3-7-11-9-10-6-4-5-8-12(10)17(11)13(14,15)16;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;
InChIKeyORGZBPYRMITPFG-UHFFFAOYSA-N
MW295.78 g/mol
LogP5.83
Rot. Bonds3

About 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride

2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (PubChem CID 172784317) has the molecular formula C13H15ClF3S+ and a molecular weight of 295.78 g/mol. Its IUPAC name is 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.

Molecular Properties

Compound Name2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
PubChem CID172784317
Molecular FormulaC13H15ClF3S+
Molecular Weight295.78 g/mol
Exact Mass295.05
IUPAC Name2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride
SMILESCCCCc1cc2ccccc2[s+]1C(F)(F)F.Cl
InChIInChI=1S/C13H14F3S.ClH/c1-2-3-7-11-9-10-6-4-5-8-12(10)17(11)13(14,15)16;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;
InChIKeyORGZBPYRMITPFG-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.78
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The IUPAC name of 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride (CID 172784317) is 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride.
What is the SMILES notation for 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The canonical SMILES for 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is CCCCc1cc2ccccc2[s+]1C(F)(F)F.Cl.
What is the InChIKey of 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
The InChIKey is ORGZBPYRMITPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3S.ClH/c1-2-3-7-11-9-10-6-4-5-8-12(10)17(11)13(14,15)16;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;.
What are the key properties of 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride?
2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride has a molecular weight of 295.78 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrochloride is sourced from PubChem (CID 172784317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).