4-(4,5-dichloro-1H-imidazol-1-yl)-2,6-bis(trifluoromethyl)pyridine

• ChemBase ID: 95908
• Molecular Formular: C10H3Cl2F6N3
• Molecular Mass: 350.0473392
• Monoisotopic Mass: 348.96082179
• SMILES: n1(c2cc(nc(c2)C(F)(F)F)C(F)(F)F)c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H3Cl2F6N3/c11-7-8(12)21(3-19-7)4-1-5(9(13,14)15)20-6(2-4)10(16,17)18/h1-3H
• InChIKey: AOZAAMMSSBUPSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,5-dichloro-1H-imidazol-1-yl)-2,6-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-(4,5-dichloroimidazol-1-yl)-2,6-bis(trifluoromethyl)pyridine
• Synonyms: 4-(4,5-dichloro-1H-imidazol-1-yl)-2,6-bis(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD01566467
• PubChem SID: 162082557
• PubChem CID: 573383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5334952
• LogD (pH = 7.4): 3.5342898
• Log P: 3.5343
• Molar Refractivity: 73.7249 cm^3
• Polarizability: 23.420044 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true