N-[(2,4-dimethoxyphenyl)methyl]-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96120
• Molecular Formular: C22H16F13NO3
• Molecular Mass: 589.3465816
• Monoisotopic Mass: 589.09226024
• 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(cc1OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C22H16F13NO3/c1-38-12-8-7-11(15(9-12)39-2)10-36-16(37)13-5-3-4-6-14(13)17(23,24)18(25,26)19(27,28)20(29,30)21(31,32)22(33,34)35/h3-9H,10H2,1-2H3,(H,36,37)
• InChIKey: XJYBOWCKZWBNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00179736
• PubChem SID: 162082769
• PubChem CID: 2780991

CALCULATED PROPERTIES

• Acid pKa: 14.337989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.8377547
• LogD (pH = 7.4): 6.8377547
• Log P: 6.8377547
• Molar Refractivity: 106.8858 cm^3
• Polarizability: 39.034416 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false