4-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)butan-2-ol

• ChemBase ID: 257451
• Molecular Formular: C8H12F3N3O
• Molecular Mass: 223.1955896
• Monoisotopic Mass: 223.09324668
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(CCN)O
• Canonical SMILES: NCCC(C(F)(F)F)(c1nccn1C)O
• InChI: InChI=1S/C8H12F3N3O/c1-14-5-4-13-6(14)7(15,2-3-12)8(9,10)11/h4-5,15H,2-3,12H2,1H3
• InChIKey: SIEKIPLBGOZGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)butan-2-ol
• IUPAC Traditional name: 4-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
• Synonyms: 4-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)butan-2-ol

Database IDs

• MDL Number: MFCD09040614
• PubChem SID: 164313361
• PubChem CID: 16228679

CALCULATED PROPERTIES

• Acid pKa: 10.060292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3453896
• LogD (pH = 7.4): -2.2928329
• Log P: -0.7116713
• Molar Refractivity: 48.0277 cm^3
• Polarizability: 17.908089 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.366

Product Information

• Purity: 95%