ethyl 2-[2-chloro-N-(4-fluorophenyl)acetamido]acetate

• ChemBase ID: 232772
• Molecular Formular: C12H13ClFNO3
• Molecular Mass: 273.6879232
• Monoisotopic Mass: 273.05679918
• SMILES: N(C(=O)CCl)(CC(=O)OCC)c1ccc(cc1)F
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)F)CC(=O)OCC
• InChI: InChI=1S/C12H13ClFNO3/c1-2-18-12(17)8-15(11(16)7-13)10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3
• InChIKey: HNWFYRBOVYEARO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[2-chloro-N-(4-fluorophenyl)acetamido]acetate
• IUPAC Traditional name: ethyl 2-[2-chloro-N-(4-fluorophenyl)acetamido]acetate
• Synonyms: ethyl [(chloroacetyl)(4-fluorophenyl)amino]acetate

Database IDs

• CAS Number: 60145-88-2
• MDL Number: MFCD05263171
• PubChem SID: 164288682
• PubChem CID: 2113331

CALCULATED PROPERTIES

• Acid pKa: 16.724375
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7357533
• LogD (pH = 7.4): 1.7357533
• Log P: 1.7357533
• Molar Refractivity: 64.6088 cm^3
• Polarizability: 24.978024 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%