3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 315090
• Molecular Formular: C11H9ClF3N3
• Molecular Mass: 275.6574696
• Monoisotopic Mass: 275.04370964
• SMILES: C(c1cc(c(nc1)CCn1cncc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1CCn1cncc1)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3/c12-9-5-8(11(13,14)15)6-17-10(9)1-3-18-4-2-16-7-18/h2,4-7H,1,3H2
• InChIKey: NZJIWPZWAKBOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-2-[2-(imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
• Synonyms: 3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8523955
• LogD (pH = 7.4): 2.3173053
• Log P: 2.3856304
• Molar Refractivity: 61.3209 cm^3
• Polarizability: 22.52568 Å^3
• Polar Surface Area: 30.71 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: 2.22
• LOG S: -3.11
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4