N-[(3,5-dichlorophenyl)methyl]-2-(tridecafluorohexyl)benzamide

• ChemBase ID: 96125
• Molecular Formular: C20H10Cl2F13NO
• Molecular Mass: 598.1847416
• Monoisotopic Mass: 596.99318617
• 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)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CNC(=O)c2ccccc2C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)cc(c1)Cl
• InChI: InChI=1S/C20H10Cl2F13NO/c21-10-5-9(6-11(22)7-10)8-36-14(37)12-3-1-2-4-13(12)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h1-7H,8H2,(H,36,37)
• InChIKey: AQOVBXPVCDLGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180606
• PubChem SID: 162082774
• PubChem CID: 2781000

CALCULATED PROPERTIES

• Acid pKa: 14.334196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.361186
• LogD (pH = 7.4): 8.361187
• Log P: 8.361187
• Molar Refractivity: 103.569 cm^3
• Polarizability: 37.997684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false