2-amino-3-(4-fluorophenyl)propan-1-ol

• ChemBase ID: 245555
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: c1(F)ccc(CC(N)CO)cc1
• Canonical SMILES: OCC(Cc1ccc(cc1)F)N
• InChI: InChI=1S/C9H12FNO/c10-8-3-1-7(2-4-8)5-9(11)6-12/h1-4,9,12H,5-6,11H2
• InChIKey: NHOCAYQCFORHNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01697331
• PubChem SID: 164301465
• PubChem CID: 3048998

CALCULATED PROPERTIES

• Acid pKa: 15.116403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0795536
• LogD (pH = 7.4): -1.0792532
• Log P: 0.9000425
• Molar Refractivity: 45.4653 cm^3
• Polarizability: 17.581665 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.725

Product Information

• Purity: 95%