2-chloro-N-{1-[4-(trifluoromethoxy)phenyl]ethyl}acetamide

• ChemBase ID: 260615
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: C(Oc1ccc(C(NC(=O)CCl)C)cc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NC(c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C11H11ClF3NO2/c1-7(16-10(17)6-12)8-2-4-9(5-3-8)18-11(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)
• InChIKey: QLZKQLKMOXKABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[4-(trifluoromethoxy)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{1-[4-(trifluoromethoxy)phenyl]ethyl}acetamide
• Synonyms: 2-chloro-N-{1-[4-(trifluoromethoxy)phenyl]ethyl}acetamide

Database IDs

• MDL Number: MFCD18838635
• PubChem SID: 164316525
• PubChem CID: 54592477

CALCULATED PROPERTIES

• Acid pKa: 10.128821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3028822
• LogD (pH = 7.4): 3.3021736
• Log P: 3.3028913
• Molar Refractivity: 56.2175 cm^3
• Polarizability: 22.759867 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%