2-amino-2-(2,5-difluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 262113
• Molecular Formular: C8H10ClF2NO
• Molecular Mass: 209.6209064
• Monoisotopic Mass: 209.04189807
• SMILES: c1(c(ccc(c1)F)F)C(N)CO.Cl
• Canonical SMILES: NC(c1cc(F)ccc1F)CO.Cl
• InChI: InChI=1S/C8H9F2NO.ClH/c9-5-1-2-7(10)6(3-5)8(11)4-12;/h1-3,8,12H,4,11H2;1H
• InChIKey: ZSITZKWTMIGQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(2,5-difluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(2,5-difluorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(2,5-difluorophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD12913073
• PubChem SID: 164318023
• PubChem CID: 45791974

CALCULATED PROPERTIES

• Acid pKa: 14.891623
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9833186
• LogD (pH = 7.4): -0.4135473
• Log P: 0.75408316
• Molar Refractivity: 40.9267 cm^3
• Polarizability: 15.582056 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%