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

• ChemBase ID: 265163
• Molecular Formular: C8H8F2N2O
• Molecular Mass: 186.1587264
• Monoisotopic Mass: 186.06046933
• SMILES: c1(cc(c(cc1N)F)F)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1N)F
• InChI: InChI=1S/C8H8F2N2O/c1-4(13)12-8-3-6(10)5(9)2-7(8)11/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: MEWAQUOPHRJZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547513
• PubChem SID: 164321073
• PubChem CID: 47002338

CALCULATED PROPERTIES

• Acid pKa: 13.709734
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.667313
• LogD (pH = 7.4): 0.66743237
• Log P: 0.6674341
• Molar Refractivity: 46.0542 cm^3
• Polarizability: 15.864418 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 0.632

Product Information

• Purity: 95%