N,N'-bis(2-fluorophenyl)propanediamide

• ChemBase ID: 229167
• Molecular Formular: C15H12F2N2O2
• Molecular Mass: 290.2647864
• Monoisotopic Mass: 290.08668407
• SMILES: C(=O)(CC(=O)Nc1c(F)cccc1)Nc1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccccc1F)CC(=O)Nc1ccccc1F
• InChI: InChI=1S/C15H12F2N2O2/c16-10-5-1-3-7-12(10)18-14(20)9-15(21)19-13-8-4-2-6-11(13)17/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: YBFCTDUWOLIFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-fluorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2-fluorophenyl)propanediamide
• Synonyms: N,N'-Bis-(2-fluoro-phenyl)-malonamide

Database IDs

• MDL Number: MFCD01141804
• PubChem SID: 164285077
• PubChem CID: 2388902

CALCULATED PROPERTIES

• Acid pKa: 11.419986
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8228898
• LogD (pH = 7.4): 2.822851
• Log P: 2.8228903
• Molar Refractivity: 75.9752 cm^3
• Polarizability: 27.259216 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.667

Product Information

• Purity: 95%