4-amino-3,3-difluorobutanoic acid

• ChemBase ID: 282269
• Molecular Formular: C4H7F2NO2
• Molecular Mass: 139.1006864
• Monoisotopic Mass: 139.04448491
• SMILES: C(C(F)(F)CN)C(=O)O
• Canonical SMILES: NCC(CC(=O)O)(F)F
• InChI: InChI=1S/C4H7F2NO2/c5-4(6,2-7)1-3(8)9/h1-2,7H2,(H,8,9)
• InChIKey: WXGKXOWURHJBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977161
• PubChem SID: 180667800
• PubChem CID: 50989742

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%