N-[3-(propan-2-yloxy)phenyl]-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96115
• Molecular Formular: C22H16F13NO2
• Molecular Mass: 573.3471816
• Monoisotopic Mass: 573.09734562
• SMILES: N(c1cccc(c1)OC(C)C)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: CC(Oc1cccc(c1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C
• InChI: InChI=1S/C22H16F13NO2/c1-11(2)38-13-7-5-6-12(10-13)36-16(37)14-8-3-4-9-15(14)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-11H,1-2H3,(H,36,37)
• InChIKey: YQPVKPPTNJXUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180599
• PubChem SID: 162082764
• PubChem CID: 2780984

CALCULATED PROPERTIES

• Acid pKa: 11.318495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.061904
• LogD (pH = 7.4): 8.061854
• Log P: 8.061904
• Molar Refractivity: 106.5358 cm^3
• Polarizability: 38.377254 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false