N-(2,5-difluorophenyl)acetamide

• ChemBase ID: 100950
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: N(c1c(ccc(c1)F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C8H7F2NO/c1-5(12)11-8-4-6(9)2-3-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: XDZRBPCZRHRSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-difluorophenyl)acetamide
• IUPAC Traditional name: N-(2,5-difluorophenyl)acetamide
• Synonyms: 2',5'-Difluoroacetanilide; N-(2,5-Difluorophenyl)acetaMide

Database IDs

• CAS Number: 398-90-3
• MDL Number: MFCD00032512
• PubChem SID: 162086693
• PubChem CID: 242830

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.4963598
• LogD (pH = 7.4): 1.4963433
• Log P: 1.4963601
• Molar Refractivity: 41.3538 cm^3
• Polarizability: 14.690498 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.789666
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%