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

• ChemBase ID: 285448
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(C(=O)N)(c1cc(F)ccc1)(F)F
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N)(F)F
• InChI: InChI=1S/C8H6F3NO/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H2,12,13)
• InChIKey: UJKYJRLTQFWZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602519
• PubChem SID: 180670979
• PubChem CID: 73994682

CALCULATED PROPERTIES

• Acid pKa: 9.274513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.714827
• LogD (pH = 7.4): 1.719839
• Log P: 1.7147619
• Molar Refractivity: 39.523 cm^3
• Polarizability: 14.618437 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%