1-amino-2-(2,4-difluorophenyl)propan-2-ol hydrochloride

• ChemBase ID: 274584
• Molecular Formular: C9H12ClF2NO
• Molecular Mass: 223.6474864
• Monoisotopic Mass: 223.05754813
• SMILES: c1(c(cc(cc1)F)F)C(O)(CN)C.Cl
• Canonical SMILES: NCC(c1ccc(cc1F)F)(O)C.Cl
• InChI: InChI=1S/C9H11F2NO.ClH/c1-9(13,5-12)7-3-2-6(10)4-8(7)11;/h2-4,13H,5,12H2,1H3;1H
• InChIKey: LNVDZHMIZRVSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(2,4-difluorophenyl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-amino-2-(2,4-difluorophenyl)propan-2-ol hydrochloride
• Synonyms: 1-amino-2-(2,4-difluorophenyl)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD18838901
• PubChem SID: 164330494
• PubChem CID: 54593269

CALCULATED PROPERTIES

• Acid pKa: 13.612587
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8892307
• LogD (pH = 7.4): -0.63201034
• Log P: 1.0346599
• Molar Refractivity: 45.5649 cm^3
• Polarizability: 17.39627 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%