bis[(4-chlorophenyl)methyl]amino 2-chloroacetate

• ChemBase ID: 81025
• Molecular Formular: C16H14Cl3NO2
• Molecular Mass: 358.64686
• Monoisotopic Mass: 357.00901173
• SMILES: N(OC(=O)CCl)(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)ON(Cc1ccc(cc1)Cl)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14Cl3NO2/c17-9-16(21)22-20(10-12-1-5-14(18)6-2-12)11-13-3-7-15(19)8-4-13/h1-8H,9-11H2
• InChIKey: PPFLVAZWSRXOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(4-chlorophenyl)methyl]amino 2-chloroacetate
• IUPAC Traditional name: bis[(4-chlorophenyl)methyl]amino 2-chloroacetate
• Synonyms: N-[(2-chloroacetyl)oxy]-N,N-bis(4-chlorobenzyl)amine

Database IDs

• MDL Number: MFCD00119960
• PubChem SID: 162068144
• PubChem CID: 2776863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.762532
• LogD (pH = 7.4): 4.762546
• Log P: 4.762546
• Molar Refractivity: 89.1975 cm^3
• Polarizability: 35.167385 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true