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

• ChemBase ID: 801022
• Molecular Formular: C9H12FNO
• Molecular Mass: 169.1960832
• Monoisotopic Mass: 169.09029223
• SMILES: C(C[C@@H](c1ccc(cc1)F)N)O
• Canonical SMILES: OCC[C@@H](c1ccc(cc1)F)N
• InChI: InChI=1S/C9H12FNO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,9,12H,5-6,11H2/t9-/m0/s1
• InChIKey: CCJPLYPJQZYBLI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(4-fluorophenyl)propan-1-ol
• IUPAC Traditional name: (3S)-3-amino-3-(4-fluorophenyl)propan-1-ol
• Synonyms: (S)-3-Amino-3-(4-fluoro-phenyl)-propan-1-ol

Database IDs

• CAS Number: 228422-49-9

CALCULATED PROPERTIES

• Acid pKa: 15.912957
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.297543
• LogD (pH = 7.4): -1.2309142
• Log P: 0.671341
• Molar Refractivity: 45.5757 cm^3
• Polarizability: 17.65397 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%