1-(4-fluorophenyl)-2-(methylamino)ethan-1-ol hydrochloride

• ChemBase ID: 270794
• Molecular Formular: C9H13ClFNO
• Molecular Mass: 205.6570232
• Monoisotopic Mass: 205.06696994
• SMILES: c1(ccc(cc1)F)C(O)CNC.Cl
• Canonical SMILES: CNCC(c1ccc(cc1)F)O.Cl
• InChI: InChI=1S/C9H12FNO.ClH/c1-11-6-9(12)7-2-4-8(10)5-3-7;/h2-5,9,11-12H,6H2,1H3;1H
• InChIKey: WVOCBIBUULBZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(methylamino)ethan-1-ol hydrochloride
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(methylamino)ethanol hydrochloride
• Synonyms: 1-(4-fluorophenyl)-2-(methylamino)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD17480468
• PubChem SID: 164326704
• PubChem CID: 50988527

CALCULATED PROPERTIES

• Acid pKa: 14.081559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1105733
• LogD (pH = 7.4): -0.9296966
• Log P: 1.0439616
• Molar Refractivity: 45.4849 cm^3
• Polarizability: 17.652065 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%