4-amino-5,5-difluoropentanoic acid

• ChemBase ID: 282087
• Molecular Formular: C5H9F2NO2
• Molecular Mass: 153.1272664
• Monoisotopic Mass: 153.06013497
• SMILES: C(=O)(CCC(C(F)F)N)O
• Canonical SMILES: NC(C(F)F)CCC(=O)O
• InChI: InChI=1S/C5H9F2NO2/c6-5(7)3(8)1-2-4(9)10/h3,5H,1-2,8H2,(H,9,10)
• InChIKey: OONKUSOSFMPOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5,5-difluoropentanoic acid
• IUPAC Traditional name: 4-amino-5,5-difluoropentanoic acid
• Synonyms: 4-amino-5,5-difluoropentanoic acid

Database IDs

• MDL Number: MFCD16990743
• PubChem SID: 180667618
• PubChem CID: 13050369

CALCULATED PROPERTIES

• Acid pKa: 3.9240668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3597975
• LogD (pH = 7.4): -2.4712749
• Log P: -2.3572428
• Molar Refractivity: 29.6884 cm^3
• Polarizability: 11.747072 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.416

Product Information

• Purity: 95%