N-[4-(difluoromethoxy)phenyl]acetamide

• ChemBase ID: 95595
• Molecular Formular: C9H9F2NO2
• Molecular Mass: 201.1700664
• Monoisotopic Mass: 201.06013497
• SMILES: N(c1ccc(cc1)OC(F)F)C(=O)C
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)C)F
• InChI: InChI=1S/C9H9F2NO2/c1-6(13)12-7-2-4-8(5-3-7)14-9(10)11/h2-5,9H,1H3,(H,12,13)
• InChIKey: YZAFOMJODXAJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(difluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[4-(difluoromethoxy)phenyl]acetamide
• Synonyms: N-[4-(Difluoromethoxy)phenyl]acetamide; 4-Acetamido-alpha,alpha-difluoroanisole; 4'-(Difluoromethoxy)acetanilide

Database IDs

• CAS Number: 22236-11-9
• MDL Number: MFCD00467428
• PubChem SID: 162082244
• PubChem CID: 15906032

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.783834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9800432
• LogD (pH = 7.4): 1.9800432
• Log P: 1.9800432
• Molar Refractivity: 47.3931 cm^3
• Polarizability: 17.3139 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: Irritant