N-(4-chlorophenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96111
• Molecular Formular: C19H9ClF13NO
• Molecular Mass: 549.7131016
• Monoisotopic Mass: 549.01650845
• SMILES: N(c1ccc(cc1)Cl)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: Clc1ccc(cc1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C19H9ClF13NO/c20-9-5-7-10(8-6-9)34-13(35)11-3-1-2-4-12(11)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)33/h1-8H,(H,34,35)
• InChIKey: WFKZIYGABXUHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180595
• PubChem SID: 162082760
• PubChem CID: 2780979

CALCULATED PROPERTIES

• Acid pKa: 11.338566
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.050237
• LogD (pH = 7.4): 8.05019
• Log P: 8.050238
• Molar Refractivity: 95.71 cm^3
• Polarizability: 34.392338 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false