2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride

C16H18F4S — CID 162063528

IUPAC2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[F-]
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;/p-1
InChIKeyZADQJMCQBJNBIT-UHFFFAOYSA-M
MW318.38 g/mol
LogP3.51
Rot. Bonds1

About 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride

2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride (PubChem CID 162063528) has the molecular formula C16H18F4S and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride.

Molecular Properties

Compound Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
PubChem CID162063528
Molecular FormulaC16H18F4S
Molecular Weight318.38 g/mol
Exact Mass318.11
IUPAC Name2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride
SMILESFC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[F-]
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;/p-1
InChIKeyZADQJMCQBJNBIT-UHFFFAOYSA-M
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.51
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 fluoride?
The IUPAC name of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride (CID 162063528) is 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride.
What is the SMILES notation for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
The canonical SMILES for 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride is FC(F)(F)[s+]1c(C2CCCCCC2)cc2ccccc21.[F-].
What is the InChIKey of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
The InChIKey is ZADQJMCQBJNBIT-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of 2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride?
2-cycloheptyl-1-(trifluoromethyl)-1-benzothiophen-1-ium fluoride has a molecular weight of 318.38 g/mol, XLogP of 3.51, 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 fluoride is sourced from PubChem (CID 162063528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).