2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide

C13H12F3IN2O — CID 44313601

IUPAC2-(3-methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide
SMILESC[N+]1=CN(C=C1)CC(=O)C2=CC(=CC=C2)C(F)(F)F.[I-]
InChIInChI=1S/C13H12F3N2O.HI/c1-17-5-6-18(9-17)8-12(19)10-3-2-4-11(7-10)13(14,15)16;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyRHYFDRQENXEIRV-UHFFFAOYSA-M
MW396.15 g/mol
LogP—
Rot. Bonds3

About 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide

2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide (PubChem CID 44313601) has the molecular formula C13H12F3IN2O and a molecular weight of 396.15 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide.

Molecular Properties

Compound Name2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide
PubChem CID44313601
Molecular FormulaC13H12F3IN2O
Molecular Weight396.15 g/mol
Exact Mass395.99
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide
SMILESC[N+]1=CN(C=C1)CC(=O)C2=CC(=CC=C2)C(F)(F)F.[I-]
InChIInChI=1S/C13H12F3N2O.HI/c1-17-5-6-18(9-17)8-12(19)10-3-2-4-11(7-10)13(14,15)16;/h2-7,9H,8H2,1H3;1H/q+1;/p-1
InChIKeyRHYFDRQENXEIRV-UHFFFAOYSA-M
XLogP—
TPSA25.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity332

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)ethanone
CID 52758
1-(4-Chlorophenyl)-2-(1H-imidazol-1-yl)ethanone
CID 32251
(1-methyl-1H-imidazol-5-yl)(phenyl)methanone
CID 914663
2-(1H-Imidazol-1-yl)-1-(2-naphthalenyl)ethanone
CID 51200
2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
1-(1,1'-Biphenyl)-4-yl-2-(1H-imidazol-1-yl)ethanone
CID 51709
Ethanone, 1-(4-cyclohexylphenyl)-2-(1H-imidazol-1-yl)-
CID 3057014
(2-Chlorophenyl)(1-methyl-1H-imidazol-2-yl)methanone
CID 5011391
1-(1h-Imidazol-1-Yl)-4,4-Diphenylbutan-2-One
CID 58580486
2-(2-methyl-4-nitro-1H-imidazol-1-yl)-1-(4-methylphenyl)ethan-1-one
CID 2809581
Nafimidone monohydrochloride
CID 51199
Propiophenone, 3-(1-imidazolyl)-2-methyl-4'-phenyl-
CID 3057080

Frequently Asked Questions

What is the IUPAC name of 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide?
The IUPAC name of 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide (CID 44313601) is 2-(3-methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide.
What is the SMILES notation for 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide?
The canonical SMILES for 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide is C[N+]1=CN(C=C1)CC(=O)C2=CC(=CC=C2)C(F)(F)F.[I-].
What is the InChIKey of 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide?
The InChIKey is RHYFDRQENXEIRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12F3N2O.HI/c1-17-5-6-18(9-17)8-12(19)10-3-2-4-11(7-10)13(14,15)16;/h2-7,9H,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide?
2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide has a molecular weight of 396.15 g/mol, XLogP of not available, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-Methylimidazol-3-ium-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanone iodide is sourced from PubChem (CID 44313601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).