4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole

C23H17F6I3N4 — CID 160802279

IUPAC4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole
SMILESCc1nc(I)c(C)n1-c1ccc(C(F)(F)F)cc1.Cc1nc(I)c(I)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3IN2.C11H7F3I2N2/c1-7-11(16)17-8(2)18(7)10-5-3-9(4-6-10)12(13,14)15;1-6-17-9(15)10(16)18(6)8-4-2-7(3-5-8)11(12,13)14/h3-6H,1-2H3;2-5H,1H3
InChIKeySDFVROHJRPPGHG-UHFFFAOYSA-N
MW844.12 g/mol
LogP8.52
Rot. Bonds2

About 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole

4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole (PubChem CID 160802279) has the molecular formula C23H17F6I3N4 and a molecular weight of 844.12 g/mol. Its IUPAC name is 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole
PubChem CID160802279
Molecular FormulaC23H17F6I3N4
Molecular Weight844.12 g/mol
Exact Mass843.85
IUPAC Name4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole
SMILESCc1nc(I)c(C)n1-c1ccc(C(F)(F)F)cc1.Cc1nc(I)c(I)n1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3IN2.C11H7F3I2N2/c1-7-11(16)17-8(2)18(7)10-5-3-9(4-6-10)12(13,14)15;1-6-17-9(15)10(16)18(6)8-4-2-7(3-5-8)11(12,13)14/h3-6H,1-2H3;2-5H,1H3
InChIKeySDFVROHJRPPGHG-UHFFFAOYSA-N
XLogP8.52
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diiodo-1-methyl-2-[4-(trifluoromethyl)phenyl]imidazole
CID 67133119
2-methyl-1-[4-(trifluoromethyl)phenyl]benzimidazol-5-amine
CID 62506357
1-(4-fluorophenyl)-5-iodo-4-methyl-2-(trifluoromethyl)imidazole
CID 174169006
3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 131896163
4-(chloromethyl)-5-methyl-1-[4-(trifluoromethyl)phenyl]pyrazole
CID 81254826
methyl 5-methyl-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 56661570
5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 90922917
2-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)imidazole
CID 67818870
3-chloro-5-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63383536
4-(iodomethyl)-5-methyl-2-[4-(trifluoromethyl)phenyl]triazole
CID 162603185
5-iodo-6-methyl-1,3-diphenylpyrazin-2-one
CID 86053721
4-[(1S)-1-[[2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazole-4-carbonyl]amino]ethyl]benzoic acid
CID 175276062

Frequently Asked Questions

What is the IUPAC name of 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole (CID 160802279) is 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole is Cc1nc(I)c(C)n1-c1ccc(C(F)(F)F)cc1.Cc1nc(I)c(I)n1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole?
The InChIKey is SDFVROHJRPPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN2.C11H7F3I2N2/c1-7-11(16)17-8(2)18(7)10-5-3-9(4-6-10)12(13,14)15;1-6-17-9(15)10(16)18(6)8-4-2-7(3-5-8)11(12,13)14/h3-6H,1-2H3;2-5H,1H3.
What are the key properties of 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole?
4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole has a molecular weight of 844.12 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diiodo-2-methyl-1-[4-(trifluoromethyl)phenyl]imidazole;4-iodo-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 160802279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).