2-(4-fluorophenyl)-2-(methylamino)propanoic acid

• ChemBase ID: 286352
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: C(C(=O)O)(c1ccc(cc1)F)(NC)C
• Canonical SMILES: CNC(c1ccc(cc1)F)(C(=O)O)C
• InChI: InChI=1S/C10H12FNO2/c1-10(12-2,9(13)14)7-3-5-8(11)6-4-7/h3-6,12H,1-2H3,(H,13,14)
• InChIKey: FOBLYJOIIIQLNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-(methylamino)propanoic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-(methylamino)propanoic acid
• Synonyms: 2-(4-fluorophenyl)-2-(methylamino)propanoic acid

Database IDs

• MDL Number: MFCD12047762
• PubChem SID: 180671883
• PubChem CID: 17817430

CALCULATED PROPERTIES

• Acid pKa: 1.393663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6743572
• LogD (pH = 7.4): -0.6766096
• Log P: -0.6744009
• Molar Refractivity: 50.0656 cm^3
• Polarizability: 19.424782 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%