N-(2,6-difluorophenyl)acetamide

• ChemBase ID: 100951
• Molecular Formular: C8H7F2NO
• Molecular Mass: 171.1440864
• Monoisotopic Mass: 171.04957029
• SMILES: N(c1c(cccc1F)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(F)cccc1F
• InChI: InChI=1S/C8H7F2NO/c1-5(12)11-8-6(9)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: BAFSDKCDEQVQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)acetamide
• IUPAC Traditional name: 2,6-difluoroacetanilide
• Synonyms: 2',6'-Difluoroacetanilide; N-(2,6-Difluorophenyl)ethanaMide

Database IDs

• CAS Number: 3896-29-5
• MDL Number: MFCD00119485
• PubChem SID: 162086698
• PubChem CID: 138072

CALCULATED PROPERTIES

• Acid pKa: 10.74078
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4963577
• LogD (pH = 7.4): 1.4961718
• Log P: 1.4963601
• Molar Refractivity: 41.3538 cm^3
• Polarizability: 14.690646 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%