2,2,2-trifluoro-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 50698
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(C(=O)NCCc1c(OC)cccc1)(F)(F)F
• Canonical SMILES: COc1ccccc1CCNC(=O)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c1-17-9-5-3-2-4-8(9)6-7-15-10(16)11(12,13)14/h2-5H,6-7H2,1H3,(H,15,16)
• InChIKey: SSGBTJFYDLXTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2,2,2-Trifluoro-N-(2-methoxyphenethyl)acetamide

Database IDs

• MDL Number: MFCD00971680
• PubChem SID: 162055461
• PubChem CID: 3285659

CALCULATED PROPERTIES

• Acid pKa: 6.2836733
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.123092
• LogD (pH = 7.4): 1.4291544
• Log P: 2.1811795
• Molar Refractivity: 56.2036 cm^3
• Polarizability: 20.813484 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%