1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole

C13H9F3I2N2 — CID 67133053

IUPAC1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
SMILESFC(F)(F)c1cccc(-c2nc(I)c(I)n2C2CC2)c1
InChIInChI=1S/C13H9F3I2N2/c14-13(15,16)8-3-1-2-7(6-8)12-19-10(17)11(18)20(12)9-4-5-9/h1-3,6,9H,4-5H2
InChIKeySQOJIYGVBVXSEI-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.11
Rot. Bonds2

About 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole

1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole (PubChem CID 67133053) has the molecular formula C13H9F3I2N2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
PubChem CID67133053
Molecular FormulaC13H9F3I2N2
Molecular Weight504.03 g/mol
Exact Mass503.88
IUPAC Name1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
SMILESFC(F)(F)c1cccc(-c2nc(I)c(I)n2C2CC2)c1
InChIInChI=1S/C13H9F3I2N2/c14-13(15,16)8-3-1-2-7(6-8)12-19-10(17)11(18)20(12)9-4-5-9/h1-3,6,9H,4-5H2
InChIKeySQOJIYGVBVXSEI-UHFFFAOYSA-N
XLogP5.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 67133111
cis-(1S,3R)-3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]cyclopentan-1-ol
CID 155914793
4,5-diiodo-2-[3-(trifluoromethyl)phenyl]-1H-imidazole
CID 67133332
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-2,2-dimethylpropanamide
CID 121078899
1-cyclopropyl-4-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 151577152
2,4-dimethyl-6-[3-(trifluoromethyl)phenyl]pyridine
CID 119015408
N-[2-[4-cyclopropyl-5-oxo-3-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-3,3-dimethylbutanamide
CID 121078875
2-methyl-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-c]pyrimidine
CID 23459935
5-(3-tert-butylphenyl)-1-cyclopropyltetrazole
CID 166569740
acetic acid;cis-(1S,3R)-3-[2-[3-(trifluoromethyl)phenyl]imidazol-1-yl]cyclopentan-1-ol
CID 155972389
3-iodo-6-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 134626985

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole (CID 67133053) is 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole is FC(F)(F)c1cccc(-c2nc(I)c(I)n2C2CC2)c1.
What is the InChIKey of 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole?
The InChIKey is SQOJIYGVBVXSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3I2N2/c14-13(15,16)8-3-1-2-7(6-8)12-19-10(17)11(18)20(12)9-4-5-9/h1-3,6,9H,4-5H2.
What are the key properties of 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole?
1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole has a molecular weight of 504.03 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 67133053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).