2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 273842
• Molecular Formular: C7H7F3N2O2
• Molecular Mass: 208.1378896
• Monoisotopic Mass: 208.04596213
• SMILES: c1(n(ccn1)C)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(c1nccn1C)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-12-3-2-11-5(12)6(13)14-4-7(8,9)10/h2-3H,4H2,1H3
• InChIKey: BAQUXLNZMWDXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 1-methylimidazole-2-carboxylate
• Synonyms: 2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD18785564
• PubChem SID: 164329752
• PubChem CID: 52908347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.212539
• LogD (pH = 7.4): 1.2145443
• Log P: 1.2145699
• Molar Refractivity: 40.8621 cm^3
• Polarizability: 14.905985 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): -0.046

Product Information

• Purity: 95%