4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile

• ChemBase ID: 252490
• Molecular Formular: C8H8F3N3O
• Molecular Mass: 219.1638296
• Monoisotopic Mass: 219.06194655
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CC#N)O
• Canonical SMILES: N#CCC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C8H8F3N3O/c1-14-5-4-13-6(14)7(15,2-3-12)8(9,10)11/h4-5,15H,2H2,1H3
• InChIKey: GHIZZHAINOZJON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile
• IUPAC Traditional name: 4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanenitrile
• Synonyms: 4,4,4-trifluoro-3-hydroxy-3-(1-methyl-1H-imidazol-2-yl)butanenitrile

Database IDs

• MDL Number: MFCD08256163
• PubChem SID: 164308400
• PubChem CID: 16227244

CALCULATED PROPERTIES

• Acid pKa: 9.224734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1710831
• LogD (pH = 7.4): 0.38907602
• Log P: 0.4002239
• Molar Refractivity: 44.9758 cm^3
• Polarizability: 16.367758 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.522

Product Information

• Purity: 95%