N-phenyl-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96113
• Molecular Formular: C19H10F13NO
• Molecular Mass: 515.2680416
• Monoisotopic Mass: 515.05548081
• SMILES: N(c1ccccc1)C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C19H10F13NO/c20-14(21,15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32)12-9-5-4-8-11(12)13(34)33-10-6-2-1-3-7-10/h1-9H,(H,33,34)
• InChIKey: PIHRRIIZSOMMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-(tridecafluorohexyl)benzamide
• IUPAC Traditional name: N-phenyl-2-(tridecafluorohexyl)benzamide
• Synonyms: N-phenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzamide

Database IDs

• MDL Number: MFCD02180597
• PubChem SID: 162082762
• PubChem CID: 2780981

CALCULATED PROPERTIES

• Acid pKa: 11.761395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.4461923
• LogD (pH = 7.4): 7.4461746
• Log P: 7.4461927
• Molar Refractivity: 90.9052 cm^3
• Polarizability: 32.374855 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false