2-chloro-N-{[3-(2,2,2-trifluoroethoxy)phenyl]methyl}acetamide

• ChemBase ID: 260691
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: C(COc1cc(CNC(=O)CCl)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c12-5-10(17)16-6-8-2-1-3-9(4-8)18-7-11(13,14)15/h1-4H,5-7H2,(H,16,17)
• InChIKey: SXZXUSFEHFDKLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-(2,2,2-trifluoroethoxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[3-(2,2,2-trifluoroethoxy)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[3-(2,2,2-trifluoroethoxy)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD17167096
• PubChem SID: 164316601
• PubChem CID: 50989394

CALCULATED PROPERTIES

• Acid pKa: 11.233842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.252629
• LogD (pH = 7.4): 2.2525733
• Log P: 2.2526295
• Molar Refractivity: 60.6417 cm^3
• Polarizability: 22.758047 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.77

Product Information

• Purity: 95%