2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

C18H22BrF3S — CID 87943431

IUPAC2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCc1cccc2c1cc(C1CCCCCC1)[s+]2C(F)(F)F.[Br-]
InChIInChI=1S/C18H22F3S.BrH/c1-2-13-10-7-11-16-15(13)12-17(22(16)18(19,20)21)14-8-5-3-4-6-9-14;/h7,10-12,14H,2-6,8-9H2,1H3;1H/q+1;/p-1
InChIKeyJJAAMVXUOLYRHW-UHFFFAOYSA-M
MW407.34 g/mol
LogP4.07
Rot. Bonds2

About 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide

2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (PubChem CID 87943431) has the molecular formula C18H22BrF3S and a molecular weight of 407.34 g/mol. Its IUPAC name is 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.

Molecular Properties

Compound Name2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
PubChem CID87943431
Molecular FormulaC18H22BrF3S
Molecular Weight407.34 g/mol
Exact Mass406.06
IUPAC Name2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide
SMILESCCc1cccc2c1cc(C1CCCCCC1)[s+]2C(F)(F)F.[Br-]
InChIInChI=1S/C18H22F3S.BrH/c1-2-13-10-7-11-16-15(13)12-17(22(16)18(19,20)21)14-8-5-3-4-6-9-14;/h7,10-12,14H,2-6,8-9H2,1H3;1H/q+1;/p-1
InChIKeyJJAAMVXUOLYRHW-UHFFFAOYSA-M
XLogP4.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.07
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-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The IUPAC name of 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide (CID 87943431) is 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide.
What is the SMILES notation for 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The canonical SMILES for 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is CCc1cccc2c1cc(C1CCCCCC1)[s+]2C(F)(F)F.[Br-].
What is the InChIKey of 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
The InChIKey is JJAAMVXUOLYRHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22F3S.BrH/c1-2-13-10-7-11-16-15(13)12-17(22(16)18(19,20)21)14-8-5-3-4-6-9-14;/h7,10-12,14H,2-6,8-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide?
2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide has a molecular weight of 407.34 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-4-ethyl-1-(trifluoromethyl)-1-benzothiophen-1-ium bromide is sourced from PubChem (CID 87943431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).