3-amino-3-[3-(difluoromethoxy)phenyl]propanoic acid

• ChemBase ID: 123236
• Molecular Formular: C10H11F2NO3
• Molecular Mass: 231.1960464
• Monoisotopic Mass: 231.07069966
• SMILES: C(C(=O)O)C(c1cc(OC(F)F)ccc1)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)OC(F)F)N
• InChI: InChI=1S/C10H11F2NO3/c11-10(12)16-7-3-1-2-6(4-7)8(13)5-9(14)15/h1-4,8,10H,5,13H2,(H,14,15)
• InChIKey: DDVFZYFVHNUTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[3-(difluoromethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[3-(difluoromethoxy)phenyl]propanoic acid
• Synonyms: 3-amino-3-(3-(difluoromethoxy)phenyl)propanoic acid

Database IDs

• PubChem SID: 162217589
• PubChem CID: 42648487

CALCULATED PROPERTIES

• Acid pKa: 3.5032523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6232625
• LogD (pH = 7.4): -0.6215103
• Log P: -0.62047446
• Molar Refractivity: 51.4577 cm^3
• Polarizability: 20.02259 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true