3-chloro-N-{[(3-chloro-4-fluorophenyl)amino](methyl)phosphoryl}-4-fluoroaniline

• ChemBase ID: 95615
• Molecular Formular: C13H11Cl2F2N2OP
• Molecular Mass: 351.1158074
• Monoisotopic Mass: 349.99541141
• SMILES: P(=O)(Nc1ccc(c(c1)Cl)F)(Nc1ccc(c(c1)Cl)F)C
• Canonical SMILES: Fc1ccc(cc1Cl)NP(=O)(Nc1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C13H11Cl2F2N2OP/c1-21(20,18-8-2-4-12(16)10(14)6-8)19-9-3-5-13(17)11(15)7-9/h2-7H,1H3,(H2,18,19,20)
• InChIKey: SGNRMAWWRRHDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{[(3-chloro-4-fluorophenyl)amino](methyl)phosphoryl}-4-fluoroaniline
• IUPAC Traditional name: 3-chloro-N-[(3-chloro-4-fluorophenyl)amino(methyl)phosphoryl]-4-fluoroaniline
• Synonyms: N,N’-Bis(3-chloro-4-fluorophenyl)-P-methylphosphonic Diamide; N,N'-di(3-chloro-4-fluorophenyl)methylphosphonic diamide

Database IDs

• CAS Number: 647824-32-6
• MDL Number: MFCD00120172
• PubChem SID: 162082264
• PubChem CID: 589545

CALCULATED PROPERTIES

• Acid pKa: 11.931937
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3288858
• LogD (pH = 7.4): 3.328875
• Log P: 3.3288867
• Molar Refractivity: 79.6398 cm^3
• Polarizability: 30.647768 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true