(2S)-2-amino-3-fluoro-1-(4-iodophenyl)propan-1-ol

• ChemBase ID: 800401
• Molecular Formular: C9H11FINO
• Molecular Mass: 295.0926132
• Monoisotopic Mass: 294.9869402
• SMILES: C([C@@H](CF)N)(O)c1ccc(cc1)I
• Canonical SMILES: FC[C@H](C(c1ccc(cc1)I)O)N
• InChI: InChI=1S/C9H11FINO/c10-5-8(12)9(13)6-1-3-7(11)4-2-6/h1-4,8-9,13H,5,12H2/t8-,9?/m1/s1
• InChIKey: RDKFSDYKXXYXJM-VEDVMXKPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 13.772706
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.854438
• LogD (pH = 7.4): 0.8247465
• Log P: 1.6583806
• Molar Refractivity: 58.1268 cm^3
• Polarizability: 22.952034 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%