2-amino-2-(3,4,5-trifluorophenyl)ethan-1-ol hydrochloride

• ChemBase ID: 243137
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: c1(c(cc(cc1F)C(N)CO)F)F.Cl
• Canonical SMILES: OCC(c1cc(F)c(c(c1)F)F)N.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-5-1-4(7(12)3-13)2-6(10)8(5)11;/h1-2,7,13H,3,12H2;1H
• InChIKey: DNSYHLZRQMFQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4,5-trifluorophenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-2-(3,4,5-trifluorophenyl)ethanol hydrochloride
• Synonyms: 2-amino-2-(3,4,5-trifluorophenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD22578602
• PubChem SID: 164299047
• PubChem CID: 71757179

CALCULATED PROPERTIES

• Acid pKa: 14.981744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9480004
• LogD (pH = 7.4): -0.5081057
• Log P: 0.89678514
• Molar Refractivity: 41.1431 cm^3
• Polarizability: 15.421095 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%