N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide

• ChemBase ID: 230997
• Molecular Formular: C17H12F6N2O2
• Molecular Mass: 390.2797992
• Monoisotopic Mass: 390.08029695
• SMILES: C(c1cc(NC(=O)CC(=O)Nc2cc(C(F)(F)F)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)CC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F6N2O2/c18-16(19,20)10-3-1-5-12(7-10)24-14(26)9-15(27)25-13-6-2-4-11(8-13)17(21,22)23/h1-8H,9H2,(H,24,26)(H,25,27)
• InChIKey: PLYOBKOGKORFMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• IUPAC Traditional name: N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
• Synonyms: N,N'-Bis-(3-trifluoromethyl-phenyl)-malonamide

Database IDs

• CAS Number: 402-21-1
• MDL Number: MFCD00118897
• PubChem SID: 164286907
• PubChem CID: 478245

CALCULATED PROPERTIES

• Acid pKa: 13.13319
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2931833
• LogD (pH = 7.4): 4.293183
• Log P: 4.2931833
• Molar Refractivity: 87.4898 cm^3
• Polarizability: 30.385204 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.733

Product Information

• Purity: 95%