2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide

• ChemBase ID: 260696
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: C(c1cc(OCCNC(=O)CCl)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)NCCOc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c12-7-10(17)16-4-5-18-9-3-1-2-8(6-9)11(13,14)15/h1-3,6H,4-5,7H2,(H,16,17)
• InChIKey: BAQQFVVYQKQWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide
• Synonyms: 2-chloro-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}acetamide

Database IDs

• MDL Number: MFCD17167099
• PubChem SID: 164316606
• PubChem CID: 50989359

CALCULATED PROPERTIES

• Acid pKa: 11.202459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2526288
• LogD (pH = 7.4): 2.252569
• Log P: 2.2526295
• Molar Refractivity: 60.6417 cm^3
• Polarizability: 22.747095 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.893

Product Information

• Purity: 95%