2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium

C15H16BrF4N2OS+ — CID 162566498

IUPAC2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1F
InChIInChI=1S/C15H16BrF4N2OS/c1-24(2)6-5-23-9-22-8-13(15(18,19)20)21-14(22)11-4-3-10(16)7-12(11)17/h3-4,7-8H,5-6,9H2,1-2H3/q+1
InChIKeyQWIXQKWEJQGLIX-UHFFFAOYSA-N
MW428.27 g/mol
LogP4.32
Rot. Bonds6

About 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium

2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 162566498) has the molecular formula C15H16BrF4N2OS+ and a molecular weight of 428.27 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
PubChem CID162566498
Molecular FormulaC15H16BrF4N2OS+
Molecular Weight428.27 g/mol
Exact Mass427.01
IUPAC Name2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
SMILESC[S+](C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1F
InChIInChI=1S/C15H16BrF4N2OS/c1-24(2)6-5-23-9-22-8-13(15(18,19)20)21-14(22)11-4-3-10(16)7-12(11)17/h3-4,7-8H,5-6,9H2,1-2H3/q+1
InChIKeyQWIXQKWEJQGLIX-UHFFFAOYSA-N
XLogP4.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-fluorophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 168800104
2-(4-bromophenyl)-1-propyl-4-(trifluoromethyl)imidazole
CID 162440281
[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methanamine
CID 129139635
[3-nitro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]methanol
CID 169086392
2-(4-bromo-2-ethenylphenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 171530473
2-[(6-bromo-4-chloro-1-oxoisoquinolin-2-yl)methoxy]ethyl-dimethylsulfanium
CID 149418830
4-[1-[(2,5-dimethylphenyl)methyl]-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzenesulfonamide
CID 25024839
2-(4-bromo-2-nitrophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 171530562
2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane
CID 159558139
2-(4-bromo-2-methoxyphenyl)-1-cyclopropyl-4-(trifluoromethyl)imidazole
CID 170707376
2-[[2-[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 71240810
2-[[2-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 162566497

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium (CID 162566498) is 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium is C[S+](C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
The InChIKey is QWIXQKWEJQGLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF4N2OS/c1-24(2)6-5-23-9-22-8-13(15(18,19)20)21-14(22)11-4-3-10(16)7-12(11)17/h3-4,7-8H,5-6,9H2,1-2H3/q+1.
What are the key properties of 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium?
2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 428.27 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 162566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).