2-amino-2-(3,4-difluorophenyl)-N-methylacetamide

• ChemBase ID: 252975
• Molecular Formular: C9H10F2N2O
• Molecular Mass: 200.1853064
• Monoisotopic Mass: 200.07611939
• SMILES: c1(C(C(=O)NC)N)cc(c(cc1)F)F
• Canonical SMILES: CNC(=O)C(c1ccc(c(c1)F)F)N
• InChI: InChI=1S/C9H10F2N2O/c1-13-9(14)8(12)5-2-3-6(10)7(11)4-5/h2-4,8H,12H2,1H3,(H,13,14)
• InChIKey: HBKHJQUVEZXQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,4-difluorophenyl)-N-methylacetamide
• IUPAC Traditional name: 2-amino-2-(3,4-difluorophenyl)-N-methylacetamide
• Synonyms: 2-amino-2-(3,4-difluorophenyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD08691268
• PubChem SID: 164308885
• PubChem CID: 16227545

CALCULATED PROPERTIES

• Acid pKa: 13.48384
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5093914
• LogD (pH = 7.4): 0.11592085
• Log P: 0.49109116
• Molar Refractivity: 47.513 cm^3
• Polarizability: 18.028355 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.224

Product Information

• Purity: 95%