N-(2,6-dichloro-4-fluorophenyl)acetamide

• ChemBase ID: 93756
• Molecular Formular: C8H6Cl2FNO
• Molecular Mass: 222.0437432
• Monoisotopic Mass: 220.9810474
• SMILES: N(c1c(cc(cc1Cl)F)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(Cl)cc(cc1Cl)F
• InChI: InChI=1S/C8H6Cl2FNO/c1-4(13)12-8-6(9)2-5(11)3-7(8)10/h2-3H,1H3,(H,12,13)
• InChIKey: CXYGMKNUTOTBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloro-4-fluorophenyl)acetamide
• IUPAC Traditional name: N-(2,6-dichloro-4-fluorophenyl)acetamide
• Synonyms: 2',6'-Dichloro-4'-fluoroacetanilide

Database IDs

• MDL Number: MFCD07368695
• PubChem SID: 162080422
• PubChem CID: 2783204

CALCULATED PROPERTIES

• Acid pKa: 11.988448
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5617473
• LogD (pH = 7.4): 2.5617368
• Log P: 2.5617476
• Molar Refractivity: 50.747 cm^3
• Polarizability: 18.841545 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant