N-(4-amino-2-chloro-6-fluorophenyl)acetamide

• ChemBase ID: 95298
• Molecular Formular: C8H8ClFN2O
• Molecular Mass: 202.6133232
• Monoisotopic Mass: 202.03091879
• SMILES: N(c1c(cc(cc1F)N)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(F)cc(cc1Cl)N
• InChI: InChI=1S/C8H8ClFN2O/c1-4(13)12-8-6(9)2-5(11)3-7(8)10/h2-3H,11H2,1H3,(H,12,13)
• InChIKey: BRBJEVPAGDWZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chloro-6-fluorophenyl)acetamide
• IUPAC Traditional name: N-(4-amino-2-chloro-6-fluorophenyl)acetamide
• Synonyms: N1-(4-Amino-2-chloro-6-fluorophenyl)acetamide

Database IDs

• CAS Number: 218929-90-9
• MDL Number: MFCD00275693
• PubChem SID: 162081948
• PubChem CID: 2779532

CALCULATED PROPERTIES

• Acid pKa: 11.750556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1284217
• LogD (pH = 7.4): 1.128754
• Log P: 1.1287768
• Molar Refractivity: 50.6426 cm^3
• Polarizability: 18.028563 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%