2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 96695
• Molecular Formular: C12H11Cl2F3N2O
• Molecular Mass: 327.1297496
• Monoisotopic Mass: 326.020053
• SMILES: N1(C(=O)c2cc(nc(c2)Cl)Cl)CCC(C(F)(F)F)CC1
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)N1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C12H11Cl2F3N2O/c13-9-5-7(6-10(14)18-9)11(20)19-3-1-8(2-4-19)12(15,16)17/h5-6,8H,1-4H2
• InChIKey: RRKWNKOTEBMXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 2,6-dichloro-4-[4-(trifluoromethyl)piperidine-1-carbonyl]pyridine
• Synonyms: (2,6-dichloro-4-pyridyl)[4-(trifluoromethyl)piperidino]methanone

Database IDs

• MDL Number: MFCD00221341
• PubChem SID: 162083344
• PubChem CID: 2781930

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1166885
• LogD (pH = 7.4): 3.116689
• Log P: 3.116689
• Molar Refractivity: 72.0536 cm^3
• Polarizability: 26.067217 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true