2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride

C16H19F4S+ — CID 162063529

IUPAC2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride
SMILESF.FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21
InChIInChI=1S/C16H18F3S.FH/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;/h5-6,9-12H,1-4,7-8H2;1H/q+1;
InChIKeyZADQJMCQBJNBIT-UHFFFAOYSA-N
MW319.39 g/mol
LogP6.66
Rot. Bonds1

About 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride

2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride (PubChem CID 162063529) has the molecular formula C16H19F4S+ and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride.

Molecular Properties

Compound Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride
PubChem CID162063529
Molecular FormulaC16H19F4S+
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride
SMILESF.FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21
InChIInChI=1S/C16H18F3S.FH/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;/h5-6,9-12H,1-4,7-8H2;1H/q+1;
InChIKeyZADQJMCQBJNBIT-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.39
LogP ≤ 56.66
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-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride?
The IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride (CID 162063529) is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride.
What is the SMILES notation for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride?
The canonical SMILES for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride is F.FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.
What is the InChIKey of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride?
The InChIKey is ZADQJMCQBJNBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3S.FH/c17-16(18,19)20-14-10-6-5-9-13(14)11-15(20)12-7-3-1-2-4-8-12;/h5-6,9-12H,1-4,7-8H2;1H/q+1;.
What are the key properties of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride?
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride has a molecular weight of 319.39 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium;hydrofluoride is sourced from PubChem (CID 162063529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).