2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

C17H20BrF3S — CID 87942812

IUPAC2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCc1ccc2c(c1)cc(C1CCCCC1)[s+]2C(F)(F)F.[Br-]
InChIInChI=1S/C17H20F3S.BrH/c1-2-12-8-9-15-14(10-12)11-16(21(15)17(18,19)20)13-6-4-3-5-7-13;/h8-11,13H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyCDANZZLUBVBUDO-UHFFFAOYSA-M
MW393.31 g/mol
LogP3.68
Rot. Bonds2

About 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (PubChem CID 87942812) has the molecular formula C17H20BrF3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.

Molecular Properties

Compound Name2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
PubChem CID87942812
Molecular FormulaC17H20BrF3S
Molecular Weight393.31 g/mol
Exact Mass392.04
IUPAC Name2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCc1ccc2c(c1)cc(C1CCCCC1)[s+]2C(F)(F)F.[Br-]
InChIInChI=1S/C17H20F3S.BrH/c1-2-12-8-9-15-14(10-12)11-16(21(15)17(18,19)20)13-6-4-3-5-7-13;/h8-11,13H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyCDANZZLUBVBUDO-UHFFFAOYSA-M
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 53.68
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-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The IUPAC name of 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (CID 87942812) is 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.
What is the SMILES notation for 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The canonical SMILES for 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is CCc1ccc2c(c1)cc(C1CCCCC1)[s+]2C(F)(F)F.[Br-].
What is the InChIKey of 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The InChIKey is CDANZZLUBVBUDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20F3S.BrH/c1-2-12-8-9-15-14(10-12)11-16(21(15)17(18,19)20)13-6-4-3-5-7-13;/h8-11,13H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide has a molecular weight of 393.31 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is sourced from PubChem (CID 87942812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).