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

• ChemBase ID: 285435
• Molecular Formular: C9H9F2NO
• Molecular Mass: 185.1706664
• Monoisotopic Mass: 185.06522035
• SMILES: C(C(=O)N)(c1c(C)cccc1)(F)F
• Canonical SMILES: NC(=O)C(c1ccccc1C)(F)F
• InChI: InChI=1S/C9H9F2NO/c1-6-4-2-3-5-7(6)9(10,11)8(12)13/h2-5H,1H3,(H2,12,13)
• InChIKey: KYTQKHOBSAVSPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602512
• PubChem SID: 180670966
• PubChem CID: 73994676

CALCULATED PROPERTIES

• Acid pKa: 10.490525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0854852
• LogD (pH = 7.4): 2.0857956
• Log P: 2.0854814
• Molar Refractivity: 44.3478 cm^3
• Polarizability: 16.491234 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%