3,5-dichloro-N-{[(3,5-dichlorophenyl)amino](methyl)phosphoryl}aniline

• ChemBase ID: 81065
• Molecular Formular: C13H11Cl4N2OP
• Molecular Mass: 384.025001
• Monoisotopic Mass: 381.93631033
• SMILES: P(=O)(Nc1cc(cc(c1)Cl)Cl)(Nc1cc(cc(c1)Cl)Cl)C
• Canonical SMILES: Clc1cc(cc(c1)Cl)NP(=O)(Nc1cc(Cl)cc(c1)Cl)C
• InChI: InChI=1S/C13H11Cl4N2OP/c1-21(20,18-12-4-8(14)2-9(15)5-12)19-13-6-10(16)3-11(17)7-13/h2-7H,1H3,(H2,18,19,20)
• InChIKey: PAGCZAZPJUZMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-N-{[(3,5-dichlorophenyl)amino](methyl)phosphoryl}aniline
• IUPAC Traditional name: 3,5-dichloro-N-[(3,5-dichlorophenyl)amino(methyl)phosphoryl]aniline
• Synonyms: N,N'-di(3,5-dichlorophenyl)methylphosphonic diamide

Database IDs

• MDL Number: MFCD00120171
• PubChem SID: 162068184
• PubChem CID: 2776904

CALCULATED PROPERTIES

• Acid pKa: 11.545412
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.163321
• LogD (pH = 7.4): 4.1632934
• Log P: 4.1633215
• Molar Refractivity: 88.8166 cm^3
• Polarizability: 34.928825 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true