2-amino-3,3-difluoro-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 100667
• Molecular Formular: C9H10ClF2NO2
• Molecular Mass: 237.6310064
• Monoisotopic Mass: 237.03681269
• SMILES: NC(C(=O)O)C(c1ccccc1)(F)F.Cl
• Canonical SMILES: NC(C(c1ccccc1)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C9H9F2NO2.ClH/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6;/h1-5,7H,12H2,(H,13,14);1H
• InChIKey: YDQPKNOOMBZRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3-difluoro-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3,3-difluoro-3-phenylpropanoic acid hydrochloride
• Synonyms: 3,3-Difluoro-3-phenyl-DL-alanine hydrochloride

Database IDs

• MDL Number: MFCD01862076
• PubChem SID: 162086677
• PubChem CID: 44717763

CALCULATED PROPERTIES

• Acid pKa: 2.006653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7132718
• LogD (pH = 7.4): -1.2551739
• Log P: -0.7014317
• Molar Refractivity: 45.0293 cm^3
• Polarizability: 17.45184 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant