N,N'-bis(4-fluorophenyl)propanediamide

• ChemBase ID: 229172
• Molecular Formular: C15H12F2N2O2
• Molecular Mass: 290.2647864
• Monoisotopic Mass: 290.08668407
• SMILES: C(=O)(CC(=O)Nc1ccc(F)cc1)Nc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C15H12F2N2O2/c16-10-1-5-12(6-2-10)18-14(20)9-15(21)19-13-7-3-11(17)4-8-13/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: IHPIXCWMIRALHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(4-fluorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(4-fluorophenyl)propanediamide
• Synonyms: N,N'-Bis-(4-fluoro-phenyl)-malonamide

Database IDs

• CAS Number: 1677-29-8
• MDL Number: MFCD00118891
• PubChem SID: 164285082
• PubChem CID: 478246

CALCULATED PROPERTIES

• Acid pKa: 13.3848715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8228903
• LogD (pH = 7.4): 2.82289
• Log P: 2.8228903
• Molar Refractivity: 75.9752 cm^3
• Polarizability: 27.257368 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.867

Product Information

• Purity: 95%