3-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)propan-2-ol dihydrochloride

• ChemBase ID: 262793
• Molecular Formular: C7H12Cl2F3N3O
• Molecular Mass: 282.0908896
• Monoisotopic Mass: 281.03095204
• SMILES: C(c1n(ccn1)C)(C(F)(F)F)(O)CN.Cl.Cl
• Canonical SMILES: NCC(C(F)(F)F)(c1nccn1C)O.Cl.Cl
• InChI: InChI=1S/C7H10F3N3O.2ClH/c1-13-3-2-12-5(13)6(14,4-11)7(8,9)10;;/h2-3,14H,4,11H2,1H3;2*1H
• InChIKey: XWEZCTNCRYMADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)propan-2-ol dihydrochloride
• Synonyms: 3-amino-1,1,1-trifluoro-2-(1-methyl-1H-imidazol-2-yl)propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD13195884
• PubChem SID: 164318703
• PubChem CID: 45792164

CALCULATED PROPERTIES

• Acid pKa: 8.1120825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.082475
• LogD (pH = 7.4): -1.5739528
• Log P: -0.87301016
• Molar Refractivity: 43.1623 cm^3
• Polarizability: 16.126898 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%