2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 95280
• Molecular Formular: C18H14Cl2F6N2O
• Molecular Mass: 459.2129792
• Monoisotopic Mass: 458.03873776
• SMILES: N(c1c(cccc1C)C)C(=O)C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl
• Canonical SMILES: O=C(C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)(Cl)Cl)Nc1c(C)cccc1C
• InChI: InChI=1S/C18H14Cl2F6N2O/c1-9-4-3-5-10(2)14(9)27-15(29)16(19,20)28-13-7-11(17(21,22)23)6-12(8-13)18(24,25)26/h3-8,28H,1-2H3,(H,27,29)
• InChIKey: JPDQEQXVOWQVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-{[3,5-bis(trifluoromethyl)phenyl]amino}-2,2-dichloro-N-(2,6-dimethylphenyl)acetamide
• Synonyms: N1-(2,6-dimethylphenyl)-2,2-dichloro-2-[3,5-di(trifluoromethyl)anilino]acetamide

Database IDs

• MDL Number: MFCD00116223
• PubChem SID: 162081930
• PubChem CID: 2779492

CALCULATED PROPERTIES

• Acid pKa: 8.561451
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.7063813
• LogD (pH = 7.4): 6.6792703
• Log P: 6.7067394
• Molar Refractivity: 103.0284 cm^3
• Polarizability: 35.781605 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false