2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one

• ChemBase ID: 251602
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: c1(C(=O)C(F)(F)F)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-11-3-2-10-5(11)4(12)6(7,8)9/h2-3H,1H3
• InChIKey: HZBPTKJLNVNRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(1-methyl-1H-imidazol-2-yl)ethanone

Database IDs

• CAS Number: 62366-56-7
• MDL Number: MFCD08166733
• PubChem SID: 164307512
• PubChem CID: 12325302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1420776
• LogD (pH = 7.4): 1.1459236
• Log P: 1.1459728
• Molar Refractivity: 34.7997 cm^3
• Polarizability: 12.341973 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 228°C
• Hydrophobicity(logP): 0.742

Product Information

• Purity: 95%