4-amino-2,2-difluorobutanoic acid

• ChemBase ID: 6481
• Molecular Formular: C4H7F2NO2
• Molecular Mass: 139.1006864
• Monoisotopic Mass: 139.04448491
• SMILES: C(CC(C(=O)O)(F)F)N
• Canonical SMILES: NCCC(C(=O)O)(F)F
• InChI: InChI=1S/C4H7F2NO2/c5-4(6,1-2-7)3(8)9/h1-2,7H2,(H,8,9)
• InChIKey: IVOHCVBJBZUONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,2-difluorobutanoic acid
• IUPAC Traditional name: 4-amino-2,2-difluorobutanoic acid
• Synonyms: 4-Amino-2,2-difluorobutyric acid; 4-Amino-2,2-difluorobutyric acid; 4-Amino-2,2-difluorobutanoic acid

Database IDs

• MDL Number: MFCD01320703
• PubChem SID: 160969788
• PubChem CID: 2735905

CALCULATED PROPERTIES

• Acid pKa: 2.552561
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1351519
• LogD (pH = 7.4): -2.13568
• Log P: -2.1348996
• Molar Refractivity: 25.2734 cm^3
• Polarizability: 9.98632 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false