2-amino-3-(4-chlorophenyl)-3,3-difluoropropanoic acid hydrochloride

• ChemBase ID: 100946
• Molecular Formular: C9H9Cl2F2NO2
• Molecular Mass: 272.0760664
• Monoisotopic Mass: 270.99784033
• SMILES: O=C(C(C(c1ccc(cc1)Cl)(F)F)N)O.Cl
• Canonical SMILES: NC(C(c1ccc(cc1)Cl)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C9H8ClF2NO2.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: SSZTVAMPFYYVAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(4-chlorophenyl)-3,3-difluoropropanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(4-chlorophenyl)-3,3-difluoropropanoic acid hydrochloride
• Synonyms: 3-(4-Chlorophenyl)-3,3-difluoro-DL-alanine hydrochloride

Database IDs

• MDL Number: MFCD01862103
• PubChem SID: 162087850
• PubChem CID: 44717761

CALCULATED PROPERTIES

• Acid pKa: 1.5475364
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15686148
• LogD (pH = 7.4): -0.69695735
• Log P: -0.14246006
• Molar Refractivity: 49.8341 cm^3
• Polarizability: 19.429443 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant