2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

• ChemBase ID: 269537
• Molecular Formular: C7H6F3N3
• Molecular Mass: 189.1378496
• Monoisotopic Mass: 189.05138187
• SMILES: n1(c(ncc1)CC#N)CC(F)(F)F
• Canonical SMILES: N#CCc1nccn1CC(F)(F)F
• InChI: InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2
• InChIKey: WWHCIFNAXSSZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]acetonitrile
• Synonyms: 2-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

Database IDs

• MDL Number: MFCD16990655
• PubChem SID: 164325447
• PubChem CID: 50989384

CALCULATED PROPERTIES

• Acid pKa: 12.421224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9227692
• LogD (pH = 7.4): 1.1037605
• Log P: 1.1067902
• Molar Refractivity: 39.1237 cm^3
• Polarizability: 13.856862 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): -0.298

Product Information

• Purity: 95%