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

• ChemBase ID: 98884
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: [nH]1c2ccc(cc2nc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc2c(c1)nc[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)14-5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)
• InChIKey: YBOXTUJLDCBPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 911825-64-4
• PubChem SID: 162085225
• PubChem CID: 18005500

CALCULATED PROPERTIES

• Acid pKa: 12.3719845
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2528105
• LogD (pH = 7.4): 2.6785953
• Log P: 2.6906157
• Molar Refractivity: 38.0388 cm^3
• Polarizability: 16.497032 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant