N-(2,3-dimethylphenyl)-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96117
• Molecular Formular: C21H14F13NO
• Molecular Mass: 543.3212016
• Monoisotopic Mass: 543.08678093
• SMILES: N(c1cccc(c1C)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: O=C(c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H14F13NO/c1-10-6-5-9-14(11(10)2)35-15(36)12-7-3-4-8-13(12)16(22,23)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)34/h3-9H,1-2H3,(H,35,36)
• InChIKey: QLVVVQGOXJGMFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180601
• PubChem SID: 162082766
• PubChem CID: 2780987

CALCULATED PROPERTIES

• Acid pKa: 12.1339035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.473036
• LogD (pH = 7.4): 8.473028
• Log P: 8.473036
• Molar Refractivity: 100.9876 cm^3
• Polarizability: 35.71112 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false