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

• ChemBase ID: 260663
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: C(Oc1ccc(cc1)CCNC(=O)CCl)(F)(F)F
• Canonical SMILES: ClCC(=O)NCCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c12-7-10(17)16-6-5-8-1-3-9(4-2-8)18-11(13,14)15/h1-4H,5-7H2,(H,16,17)
• InChIKey: WJEXBNQRSCXUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17976961
• PubChem SID: 164316573
• PubChem CID: 50989396

CALCULATED PROPERTIES

• Acid pKa: 11.313203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1749768
• LogD (pH = 7.4): 3.1749306
• Log P: 3.1749775
• Molar Refractivity: 56.5537 cm^3
• Polarizability: 22.762026 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.66

Product Information

• Purity: 95%