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

• ChemBase ID: 117813
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: C(Oc1c(NC(=O)CCl)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H7ClF3NO2/c10-5-8(15)14-6-3-1-2-4-7(6)16-9(11,12)13/h1-4H,5H2,(H,14,15)
• InChIKey: WGCDYTVQLQPQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407957
• PubChem SID: 162089410
• PubChem CID: 4778832

CALCULATED PROPERTIES

• Acid pKa: 11.825473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1794114
• LogD (pH = 7.4): 3.1793962
• Log P: 3.1794116
• Molar Refractivity: 48.7445 cm^3
• Polarizability: 19.183992 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.02176

Product Information

• Purity: 95+%