2-(chlorodifluoromethyl)-5-(trifluoromethoxy)-1H-1,3-benzodiazole

• ChemBase ID: 98820
• Molecular Formular: C9H4ClF5N2O
• Molecular Mass: 286.585876
• Monoisotopic Mass: 285.99323154
• SMILES: [nH]1c2ccc(cc2nc1C(F)(F)Cl)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)nc([nH]2)C(Cl)(F)F)(F)F
• InChI: InChI=1S/C9H4ClF5N2O/c10-8(11,12)7-16-5-2-1-4(3-6(5)17-7)18-9(13,14)15/h1-3H,(H,16,17)
• InChIKey: SHXHONMRDHHHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chlorodifluoromethyl)-5-(trifluoromethoxy)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chlorodifluoromethyl)-5-(trifluoromethoxy)-1H-1,3-benzodiazole
• Synonyms: 2-(Chlorodifluoromethyl)-5-(trifluoromethoxy)-1H-benzimidazole

Database IDs

• PubChem SID: 162105217
• PubChem CID: 45933713

CALCULATED PROPERTIES

• Acid pKa: 9.823593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.148794
• LogD (pH = 7.4): 4.1512127
• Log P: 4.1526957
• Molar Refractivity: 48.3245 cm^3
• Polarizability: 20.127802 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant