N-(3-methoxyphenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96114
• Molecular Formular: C20H12F13NO2
• Molecular Mass: 545.2940216
• Monoisotopic Mass: 545.06604549
• SMILES: N(c1cccc(c1)OC)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: COc1cccc(c1)NC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C20H12F13NO2/c1-36-11-6-4-5-10(9-11)34-14(35)12-7-2-3-8-13(12)15(21,22)16(23,24)17(25,26)18(27,28)19(29,30)20(31,32)33/h2-9H,1H3,(H,34,35)
• InChIKey: VOMCYYCOQUOYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180598
• PubChem SID: 162082763
• PubChem CID: 2780982

CALCULATED PROPERTIES

• Acid pKa: 11.338625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.288521
• LogD (pH = 7.4): 7.288474
• Log P: 7.2885213
• Molar Refractivity: 97.3684 cm^3
• Polarizability: 34.909264 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false