2,2-difluoro-2-(pyridin-2-yl)acetamide

• ChemBase ID: 98432
• Molecular Formular: C7H6F2N2O
• Molecular Mass: 172.1321464
• Monoisotopic Mass: 172.04481926
• SMILES: n1c(cccc1)C(C(=O)N)(F)F
• Canonical SMILES: NC(=O)C(c1ccccn1)(F)F
• InChI: InChI=1S/C7H6F2N2O/c8-7(9,6(10)12)5-3-1-2-4-11-5/h1-4H,(H2,10,12)
• InChIKey: QUGNNEWGNCWYCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: 2,2-difluoro-2-(pyridin-2-yl)acetamide
• Synonyms: 2,2-Difluoro-2-pyridin-2-ylacetamide

Database IDs

• PubChem SID: 162105110
• PubChem CID: 45933668

CALCULATED PROPERTIES

• Acid pKa: 9.7191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7400341
• LogD (pH = 7.4): 0.74208134
• Log P: 0.74023783
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.955241 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant