3-amino-2-[(4-fluorophenyl)methyl]propan-1-ol hydrochloride

• ChemBase ID: 284039
• Molecular Formular: C10H15ClFNO
• Molecular Mass: 219.6836032
• Monoisotopic Mass: 219.08262001
• SMILES: C(c1ccc(F)cc1)C(CN)CO.Cl
• Canonical SMILES: NCC(Cc1ccc(cc1)F)CO.Cl
• InChI: InChI=1S/C10H14FNO.ClH/c11-10-3-1-8(2-4-10)5-9(6-12)7-13;/h1-4,9,13H,5-7,12H2;1H
• InChIKey: JCVSTUFFZWQFTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-fluorophenyl)methyl]propan-1-ol hydrochloride
• IUPAC Traditional name: 3-amino-2-[(4-fluorophenyl)methyl]propan-1-ol hydrochloride
• Synonyms: 3-amino-2-[(4-fluorophenyl)methyl]propan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD20502056
• PubChem SID: 180669570
• PubChem CID: 54595849

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0592506
• LogD (pH = 7.4): -1.277329
• Log P: 0.944797
• Molar Refractivity: 50.4053 cm^3
• Polarizability: 19.418549 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.003

Product Information

• Purity: 95%