4-amino-2,2-difluoropentanedioic acid

• ChemBase ID: 8227
• Molecular Formular: C5H7F2NO4
• Molecular Mass: 183.1101864
• Monoisotopic Mass: 183.03431415
• SMILES: C(=O)(C(CC(C(=O)O)N)(F)F)O
• Canonical SMILES: NC(C(=O)O)CC(C(=O)O)(F)F
• InChI: InChI=1S/C5H7F2NO4/c6-5(7,4(11)12)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)(H,11,12)
• InChIKey: LLRDKDQMMRICLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2,2-difluoropentanedioic acid
• IUPAC Traditional name: 4-amino-2,2-difluoropentanedioic acid
• Synonyms: DL-4,4-Difluoroglutamic acid

Database IDs

• CAS Number: 173282-21-8
• MDL Number: MFCD01320705
• PubChem SID: 160971534
• PubChem CID: 2736975

CALCULATED PROPERTIES

• Acid pKa: 1.5692201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.996666
• LogD (pH = 7.4): -5.934322
• Log P: -2.59324
• Molar Refractivity: 31.1033 cm^3
• Polarizability: 12.590738 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false