N-[(4-methoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96119
• Molecular Formular: C21H14F13NO2
• Molecular Mass: 559.3206016
• Monoisotopic Mass: 559.08169555
• SMILES: N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C21H14F13NO2/c1-37-12-8-6-11(7-9-12)10-35-15(36)13-4-2-3-5-14(13)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h2-9H,10H2,1H3,(H,35,36)
• InChIKey: VPBQGOYEGONVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide
• Synonyms: N1-(4-methoxybenzyl)-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzamide

Database IDs

• MDL Number: MFCD00179695
• PubChem SID: 162082768
• PubChem CID: 2780990

CALCULATED PROPERTIES

• Acid pKa: 14.397592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.9954257
• LogD (pH = 7.4): 6.995426
• Log P: 6.995426
• Molar Refractivity: 100.4226 cm^3
• Polarizability: 36.493065 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false