N-[2-chloro-4-(trifluoromethoxy)phenyl]acetamide

• ChemBase ID: 98843
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: N(c1c(cc(cc1)OC(F)(F)F)Cl)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1Cl)OC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c1-5(15)14-8-3-2-6(4-7(8)10)16-9(11,12)13/h2-4H,1H3,(H,14,15)
• InChIKey: MNNXXAMUQSINLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-4-(trifluoromethoxy)phenyl]acetamide
• IUPAC Traditional name: N-[2-chloro-4-(trifluoromethoxy)phenyl]acetamide
• Synonyms: 2'-Chloro-4'-(trifluoromethoxy)acetanilide

Database IDs

• MDL Number: MFCD01571100
• PubChem SID: 162085196
• PubChem CID: 2778506

CALCULATED PROPERTIES

• Acid pKa: 13.037277
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2461123
• LogD (pH = 7.4): 3.2461114
• Log P: 3.2461123
• Molar Refractivity: 48.7961 cm^3
• Polarizability: 19.235466 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant