3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium

C13H22F3N2+ — CID 69095147

IUPAC3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
SMILESCCCCCCCC[n+]1cc[nH]c1CC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3/p+1
InChIKeyQCNZGXGJBCKOKH-UHFFFAOYSA-O
MW263.33 g/mol
LogP3.77
Rot. Bonds8

About 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium

3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium (PubChem CID 69095147) has the molecular formula C13H22F3N2+ and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
PubChem CID69095147
Molecular FormulaC13H22F3N2+
Molecular Weight263.33 g/mol
Exact Mass263.17
IUPAC Name3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
SMILESCCCCCCCC[n+]1cc[nH]c1CC(F)(F)F
InChIInChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3/p+1
InChIKeyQCNZGXGJBCKOKH-UHFFFAOYSA-O
XLogP3.77
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
fluoro-dioxido-oxo-λ5-phosphane;bis(3-hexyl-2-methyl-1H-imidazol-3-ium)
CID 157305144
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
CID 89464488
2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062686
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413

Frequently Asked Questions

What is the IUPAC name of 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium?
The IUPAC name of 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium (CID 69095147) is 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium?
The canonical SMILES for 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium is CCCCCCCC[n+]1cc[nH]c1CC(F)(F)F.
What is the InChIKey of 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium?
The InChIKey is QCNZGXGJBCKOKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21F3N2/c1-2-3-4-5-6-7-9-18-10-8-17-12(18)11-13(14,15)16/h8,10H,2-7,9,11H2,1H3/p+1.
What are the key properties of 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium?
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium has a molecular weight of 263.33 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium is sourced from PubChem (CID 69095147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).