2,2,2-trichloro-N-(2,4-difluorophenyl)acetamide

• ChemBase ID: 257440
• Molecular Formular: C8H4Cl3F2NO
• Molecular Mass: 274.4792664
• Monoisotopic Mass: 272.93265323
• SMILES: C(C(=O)Nc1c(cc(cc1)F)F)(Cl)(Cl)Cl
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C8H4Cl3F2NO/c9-8(10,11)7(15)14-6-2-1-4(12)3-5(6)13/h1-3H,(H,14,15)
• InChIKey: MBCFUXUJBFQJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-N-(2,4-difluorophenyl)acetamide
• IUPAC Traditional name: 2,2,2-trichloro-N-(2,4-difluorophenyl)acetamide
• Synonyms: 2,2,2-trichloro-N-(2,4-difluorophenyl)acetamide

Database IDs

• MDL Number: MFCD00751601
• PubChem SID: 164313350
• PubChem CID: 924929

CALCULATED PROPERTIES

• Acid pKa: 10.729189
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2487462
• LogD (pH = 7.4): 3.2485552
• Log P: 3.2487485
• Molar Refractivity: 56.8684 cm^3
• Polarizability: 20.578772 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.624

Product Information

• Purity: 95%