methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate

C13H9F3N2O3 — CID 59059116

IUPACmethyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)10-9(6-19)17-11(18-10)7-2-4-8(5-3-7)13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyLEAILDKZWXYHAA-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.69
Rot. Bonds3

About methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate

methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate (PubChem CID 59059116) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
PubChem CID59059116
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Namemethyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C=O
InChIInChI=1S/C13H9F3N2O3/c1-21-12(20)10-9(6-19)17-11(18-10)7-2-4-8(5-3-7)13(14,15)16/h2-6H,1H3,(H,17,18)
InChIKeyLEAILDKZWXYHAA-UHFFFAOYSA-N
XLogP2.69
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate (CID 59059116) is methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate is COC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)[nH]c1C=O.
What is the InChIKey of methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
The InChIKey is LEAILDKZWXYHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-21-12(20)10-9(6-19)17-11(18-10)7-2-4-8(5-3-7)13(14,15)16/h2-6H,1H3,(H,17,18).
What are the key properties of methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate?
methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate has a molecular weight of 298.22 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-formyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazole-4-carboxylate is sourced from PubChem (CID 59059116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).