3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

C13H10F3IN2O2 — CID 67133111

IUPAC3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)nc(I)c1C(=O)O
InChIInChI=1S/C13H10F3IN2O2/c1-2-19-9(12(20)21)10(17)18-11(19)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,20,21)
InChIKeyUHFMFXDVLMDAJN-UHFFFAOYSA-N
MW410.13 g/mol
LogP3.89
Rot. Bonds3

About 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid

3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 67133111) has the molecular formula C13H10F3IN2O2 and a molecular weight of 410.13 g/mol. Its IUPAC name is 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
PubChem CID67133111
Molecular FormulaC13H10F3IN2O2
Molecular Weight410.13 g/mol
Exact Mass409.97
IUPAC Name3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
SMILESCCn1c(-c2cccc(C(F)(F)F)c2)nc(I)c1C(=O)O
InChIInChI=1S/C13H10F3IN2O2/c1-2-19-9(12(20)21)10(17)18-11(19)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,20,21)
InChIKeyUHFMFXDVLMDAJN-UHFFFAOYSA-N
XLogP3.89
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.13
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 113299989
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 117222908
1-cyclopropyl-4,5-diiodo-2-[3-(trifluoromethyl)phenyl]imidazole
CID 67133053
1-ethyl-6-phenyl-4-[3-(trifluoromethyl)phenyl]pyrimidin-2-one
CID 158368432
2-[3-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15503234
1-ethyl-4-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 117223527
3-(1-ethyl-6-fluorobenzimidazol-2-yl)benzoic acid
CID 62924974
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
1-methyl-4-(propylamino)-3-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 22905835
7-ethyl-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 157017965
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
2-[[4-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 79018051

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid (CID 67133111) is 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is CCn1c(-c2cccc(C(F)(F)F)c2)nc(I)c1C(=O)O.
What is the InChIKey of 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is UHFMFXDVLMDAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3IN2O2/c1-2-19-9(12(20)21)10(17)18-11(19)7-4-3-5-8(6-7)13(14,15)16/h3-6H,2H2,1H3,(H,20,21).
What are the key properties of 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid?
3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 410.13 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-iodo-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67133111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).