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

• ChemBase ID: 279864
• Molecular Formular: C11H9ClF3NO3
• Molecular Mass: 295.6422696
• Monoisotopic Mass: 295.02230549
• SMILES: C(CNC(=O)COc1c(cc(cc1)Cl)C=O)(F)(F)F
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCC(=O)NCC(F)(F)F
• InChI: InChI=1S/C11H9ClF3NO3/c12-8-1-2-9(7(3-8)4-17)19-5-10(18)16-6-11(13,14)15/h1-4H,5-6H2,(H,16,18)
• InChIKey: HGFZTDXFGNPGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444997
• PubChem SID: 164335774
• PubChem CID: 16228422

CALCULATED PROPERTIES

• Acid pKa: 8.35746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9814007
• LogD (pH = 7.4): 1.941926
• Log P: 1.9819345
• Molar Refractivity: 62.1636 cm^3
• Polarizability: 22.985865 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Product Information

• Purity: 95%