1-[5-(3-chloro-5-fluorophenyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol

• ChemBase ID: 695833
• Molecular Formular: C15H12ClFN2O
• Molecular Mass: 290.7199832
• Monoisotopic Mass: 290.06221891
• SMILES: n1c([nH]c2c1cc(c1cc(cc(c1)Cl)F)cc2)C(O)C
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1ccc2c(c1)nc([nH]2)C(O)C
• InChI: InChI=1S/C15H12ClFN2O/c1-8(20)15-18-13-3-2-9(6-14(13)19-15)10-4-11(16)7-12(17)5-10/h2-8,20H,1H3,(H,18,19)
• InChIKey: COHVTIJXYDPWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(3-chloro-5-fluorophenyl)-1H-1,3-benzodiazol-2-yl]ethan-1-ol
• IUPAC Traditional name: 1-[5-(3-chloro-5-fluorophenyl)-1H-1,3-benzodiazol-2-yl]ethanol
• Synonyms: 1-[5-(3-chloro-5-fluorophenyl)-1H-benzimidazol-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.048885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4782314
• LogD (pH = 7.4): 3.5273042
• Log P: 3.5280569
• Molar Refractivity: 75.7627 cm^3
• Polarizability: 31.403389 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -3.81
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 2