2-amino-3,3-difluoro-3-(4-fluorophenyl)propanoic acid hydrochloride

• ChemBase ID: 99056
• Molecular Formular: C9H9ClF3NO2
• Molecular Mass: 255.6214696
• Monoisotopic Mass: 255.02739087
• SMILES: O=C(C(C(c1ccc(cc1)F)(F)F)N)O.Cl
• Canonical SMILES: NC(C(c1ccc(cc1)F)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C9H8F3NO2.ClH/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4,7H,13H2,(H,14,15);1H
• InChIKey: WWGPVJOFAIHQRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-difluoro-3-(4-fluorophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3,3-difluoro-3-(4-fluorophenyl)propanoic acid hydrochloride
• Synonyms: 3,3-Difluoro-3-(4-fluorophenyl)-DL-alanine hydrochloride

Database IDs

• MDL Number: MFCD01862030
• PubChem SID: 162085353
• PubChem CID: 44717613

CALCULATED PROPERTIES

• Acid pKa: 1.5226532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6199734
• LogD (pH = 7.4): -1.1528214
• Log P: -0.6059197
• Molar Refractivity: 45.2457 cm^3
• Polarizability: 17.313288 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant