N-(5-amino-2,4-difluorophenyl)acetamide

• ChemBase ID: 264482
• Molecular Formular: C8H8F2N2O
• Molecular Mass: 186.1587264
• Monoisotopic Mass: 186.06046933
• SMILES: c1(cc(c(cc1F)F)N)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(N)c(cc1F)F
• InChI: InChI=1S/C8H8F2N2O/c1-4(13)12-8-3-7(11)5(9)2-6(8)10/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: NFYRSQRTACVHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2,4-difluorophenyl)acetamide
• IUPAC Traditional name: N-(5-amino-2,4-difluorophenyl)acetamide
• Synonyms: N-(5-amino-2,4-difluorophenyl)acetamide

Database IDs

• MDL Number: MFCD12135705
• PubChem SID: 164320392
• PubChem CID: 43549783

CALCULATED PROPERTIES

• Acid pKa: 12.129256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66737026
• LogD (pH = 7.4): 0.6674256
• Log P: 0.6674341
• Molar Refractivity: 46.0542 cm^3
• Polarizability: 15.867375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%