N-(2,4-difluorophenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96116
• Molecular Formular: C19H8F15NO
• Molecular Mass: 551.248968
• Monoisotopic Mass: 551.03663718
• SMILES: N(c1ccc(cc1F)F)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: Fc1ccc(c(c1)F)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H8F15NO/c20-8-5-6-12(11(21)7-8)35-13(36)9-3-1-2-4-10(9)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h1-7H,(H,35,36)
• InChIKey: PVCOUZGLEMLHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180600
• PubChem SID: 162082765
• PubChem CID: 2780985

CALCULATED PROPERTIES

• Acid pKa: 9.057411
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.731482
• LogD (pH = 7.4): 7.722618
• Log P: 7.7315965
• Molar Refractivity: 91.338 cm^3
• Polarizability: 32.418644 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false