propan-2-yl 2-[(3-chloro-4-fluorophenyl)amino]propanoate

• ChemBase ID: 120610
• Molecular Formular: C12H15ClFNO2
• Molecular Mass: 259.7044032
• Monoisotopic Mass: 259.07753463
• SMILES: C(=O)(C(Nc1cc(c(cc1)F)Cl)C)OC(C)C
• Canonical SMILES: CC(OC(=O)C(Nc1ccc(c(c1)Cl)F)C)C
• InChI: InChI=1S/C12H15ClFNO2/c1-7(2)17-12(16)8(3)15-9-4-5-11(14)10(13)6-9/h4-8,15H,1-3H3
• InChIKey: LVZPYQMBOPESIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-[(3-chloro-4-fluorophenyl)amino]propanoate
• IUPAC Traditional name: isopropyl 2-[(3-chloro-4-fluorophenyl)amino]propanoate
• Synonyms: isopropyl 2-((3-chloro-4-fluorophenyl)amino)propanoate

Database IDs

• PubChem SID: 162214963
• PubChem CID: 2771937

CALCULATED PROPERTIES

• Acid pKa: 15.230382
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.158735
• LogD (pH = 7.4): 3.1587944
• Log P: 3.158795
• Molar Refractivity: 65.788 cm^3
• Polarizability: 24.91675 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true