ethyl 5-amino-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 236457
• Molecular Formular: C9H12F3N3O2
• Molecular Mass: 251.2056896
• Monoisotopic Mass: 251.0881613
• SMILES: c1(c(n(c(n1)C)CC(F)(F)F)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(n(c1N)CC(F)(F)F)C
• InChI: InChI=1S/C9H12F3N3O2/c1-3-17-8(16)6-7(13)15(5(2)14-6)4-9(10,11)12/h3-4,13H2,1-2H3
• InChIKey: FVGXJBRMUHBTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-2-methyl-1-(2,2,2-trifluoroethyl)imidazole-4-carboxylate
• Synonyms: ethyl 5-amino-2-methyl-1-(2,2,2-trifluoroethyl)-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD16529635
• PubChem SID: 164292367
• PubChem CID: 61800910

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 1.1266675
• LogD (pH = 7.4): 1.6012578
• Log P: 1.6131132
• Molar Refractivity: 54.1559 cm^3
• Polarizability: 19.555714 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%