4-amino-3-(difluoromethyl)-3-hydroxybutanoic acid

• ChemBase ID: 281186
• Molecular Formular: C5H9F2NO3
• Molecular Mass: 169.1266664
• Monoisotopic Mass: 169.05504959
• SMILES: C(CC(=O)O)(C(F)F)(O)CN
• Canonical SMILES: NCC(C(F)F)(CC(=O)O)O
• InChI: InChI=1S/C5H9F2NO3/c6-4(7)5(11,2-8)1-3(9)10/h4,11H,1-2,8H2,(H,9,10)
• InChIKey: RFTNFALJOKKNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(difluoromethyl)-3-hydroxybutanoic acid
• IUPAC Traditional name: 4-amino-3-(difluoromethyl)-3-hydroxybutanoic acid
• Synonyms: 3-(aminomethyl)-4,4-difluoro-3-hydroxybutanoic acid

Database IDs

• MDL Number: MFCD11099906
• PubChem SID: 180666717
• PubChem CID: 43810942

CALCULATED PROPERTIES

• Acid pKa: 3.7567072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.419607
• LogD (pH = 7.4): -3.4167798
• Log P: -3.414752
• Molar Refractivity: 31.1153 cm^3
• Polarizability: 12.492227 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.524

Product Information

• Purity: 95%