1-amino-2-(4-fluorophenyl)propan-2-ol

• ChemBase ID: 243405
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: C(c1ccc(cc1)F)(O)(CN)C
• Canonical SMILES: NCC(c1ccc(cc1)F)(O)C
• InChI: InChI=1S/C9H12FNO/c1-9(12,6-11)7-2-4-8(10)5-3-7/h2-5,12H,6,11H2,1H3
• InChIKey: TWYWVSYPVSKZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-(4-fluorophenyl)propan-2-ol
• IUPAC Traditional name: 1-amino-2-(4-fluorophenyl)propan-2-ol
• Synonyms: 1-amino-2-(4-fluorophenyl)propan-2-ol

Database IDs

• MDL Number: MFCD09901584
• PubChem SID: 164299315
• PubChem CID: 24271637

CALCULATED PROPERTIES

• Acid pKa: 13.933095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0544493
• LogD (pH = 7.4): -0.8792878
• Log P: 0.89195794
• Molar Refractivity: 45.3485 cm^3
• Polarizability: 17.651644 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.817

Product Information

• Purity: 95%