2-[4-(difluoromethoxy)phenyl]-1-(propan-2-yl)-1H-imidazole

• ChemBase ID: 495769
• Molecular Formular: C13H14F2N2O
• Molecular Mass: 252.2598664
• Monoisotopic Mass: 252.10741952
• SMILES: c1(n(ccn1)C(C)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1nccn1C(C)C)F
• InChI: InChI=1S/C13H14F2N2O/c1-9(2)17-8-7-16-12(17)10-3-5-11(6-4-10)18-13(14)15/h3-9,13H,1-2H3
• InChIKey: CGYHRZAVLFHCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(difluoromethoxy)phenyl]-1-(propan-2-yl)-1H-imidazole
• IUPAC Traditional name: 2-[4-(difluoromethoxy)phenyl]-1-isopropylimidazole
• Synonyms: 2-[4-(difluoromethoxy)phenyl]-1-isopropyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0363204
• LogD (pH = 7.4): 3.623033
• Log P: 3.645692
• Molar Refractivity: 74.6506 cm^3
• Polarizability: 24.789286 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -3.93
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3