4-amino-3,3-difluorobutanoic acid hydrochloride

• ChemBase ID: 244213
• Molecular Formular: C4H8ClF2NO2
• Molecular Mass: 175.5616264
• Monoisotopic Mass: 175.02116262
• SMILES: C(C(F)(F)CN)C(=O)O.Cl
• Canonical SMILES: NCC(CC(=O)O)(F)F.Cl
• InChI: InChI=1S/C4H7F2NO2.ClH/c5-4(6,2-7)1-3(8)9;/h1-2,7H2,(H,8,9);1H
• InChIKey: ZSZXCSUWRYRIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,3-difluorobutanoic acid hydrochloride
• IUPAC Traditional name: 4-amino-3,3-difluorobutanoic acid hydrochloride
• Synonyms: 4-amino-3,3-difluorobutanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22628481
• PubChem SID: 164300123
• PubChem CID: 71757454

CALCULATED PROPERTIES

• Acid pKa: 3.601082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4719415
• LogD (pH = 7.4): -2.6559277
• Log P: -2.4755015
• Molar Refractivity: 25.3708 cm^3
• Polarizability: 9.984802 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.825

Product Information

• Purity: 95%