2-[3-(2,2,2-trifluoroethoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 703130
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCC(F)(F)F)ccc1
• Canonical SMILES: FC(COc1cccc(c1)c1nc2c([nH]1)CCNC2)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)8-21-10-3-1-2-9(6-10)13-19-11-4-5-18-7-12(11)20-13/h1-3,6,18H,4-5,7-8H2,(H,19,20)
• InChIKey: UNPPNIHILRCBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,2,2-trifluoroethoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 2-[3-(2,2,2-trifluoroethoxy)phenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2-[3-(2,2,2-trifluoroethoxy)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.196515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5140787
• LogD (pH = 7.4): 1.2116852
• Log P: 2.0479798
• Molar Refractivity: 82.051 cm^3
• Polarizability: 27.239481 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -2.24
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4