2-chloro-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 252119
• Molecular Formular: C11H11ClF3NO2
• Molecular Mass: 281.6587496
• Monoisotopic Mass: 281.04304094
• SMILES: N(C(=O)CCl)(CC(F)(F)F)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)OC)CC(F)(F)F
• InChI: InChI=1S/C11H11ClF3NO2/c1-18-9-4-2-8(3-5-9)16(10(17)6-12)7-11(13,14)15/h2-5H,6-7H2,1H3
• InChIKey: LDPNNVPYMSXJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-chloro-N-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD08239635
• PubChem SID: 164308029
• PubChem CID: 9167410

CALCULATED PROPERTIES

• Acid pKa: 16.732843
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.409791
• LogD (pH = 7.4): 2.409791
• Log P: 2.409791
• Molar Refractivity: 60.7034 cm^3
• Polarizability: 22.748932 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%