2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanamide

• ChemBase ID: 167415
• Molecular Formular: C8H8F2N2O2
• Molecular Mass: 202.1581264
• Monoisotopic Mass: 202.05538395
• SMILES: c1cncc(c1)C(C(C(=O)N)(F)F)O
• Canonical SMILES: NC(=O)C(C(c1cccnc1)O)(F)F
• InChI: InChI=1S/C8H8F2N2O2/c9-8(10,7(11)14)6(13)5-2-1-3-12-4-5/h1-4,6,13H,(H2,11,14)
• InChIKey: GNDJRERNXNTLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanamide
• IUPAC Traditional name: 2,2-difluoro-3-hydroxy-3-(pyridin-3-yl)propanamide
• Synonyms: α,α-Difluoro-β-hydroxy-3-pyridinepropanamide; 2,2-Difluoro-3-hydroxy-(3-pyridyl)propionyl Amide

Database IDs

• CAS Number: 887354-60-1
• PubChem SID: 162261548
• PubChem CID: 45039015

CALCULATED PROPERTIES

• Acid pKa: 9.96674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32853934
• LogD (pH = 7.4): -0.27568477
• Log P: -0.27594745
• Molar Refractivity: 43.1122 cm^3
• Polarizability: 16.473175 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Hot Water; Methanol
• Apperance: White Crystalline Solid