2,2-difluoro-2-(3-methylphenyl)acetamide

• ChemBase ID: 285436
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: C(C(=O)N)(c1cc(ccc1)C)(F)F
• Canonical SMILES: Cc1cccc(c1)C(C(=O)N)(F)F
• InChI: InChI=1S/C9H9F2NO/c1-6-3-2-4-7(5-6)9(10,11)8(12)13/h2-5H,1H3,(H2,12,13)
• InChIKey: YZPCDUAAXXGSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(3-methylphenyl)acetamide
• IUPAC Traditional name: 2,2-difluoro-2-(3-methylphenyl)acetamide
• Synonyms: 2,2-difluoro-2-(3-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD21602513
• PubChem SID: 180670967
• PubChem CID: 73994677

CALCULATED PROPERTIES

• Acid pKa: 10.481833
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0854852
• LogD (pH = 7.4): 2.085802
• Log P: 2.0854814
• Molar Refractivity: 44.3478 cm^3
• Polarizability: 16.490633 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%