2-(1H-imidazol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase ID: 736989
• Molecular Formular: C8H7F3N4
• Molecular Mass: 216.1631896
• Monoisotopic Mass: 216.0622809
• SMILES: c1(n(CC(F)(F)F)ccn1)c1ncc[nH]1
• Canonical SMILES: FC(Cn1ccnc1c1ncc[nH]1)(F)F
• InChI: InChI=1S/C8H7F3N4/c9-8(10,11)5-15-4-3-14-7(15)6-12-1-2-13-6/h1-4H,5H2,(H,12,13)
• InChIKey: NZWOWQOPJBHOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-(2,2,2-trifluoroethyl)imidazole
• Synonyms: 1-(2,2,2-trifluoroethyl)-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.227769
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1770153
• LogD (pH = 7.4): 1.3151889
• Log P: 1.3173932
• Molar Refractivity: 67.3814 cm^3
• Polarizability: 16.676298 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -2.38
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3