4,5-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 99246
• Molecular Formular: C8H3F5N2
• Molecular Mass: 222.114836
• Monoisotopic Mass: 222.02163921
• SMILES: [nH]1c2c(c(c(cc2)F)F)nc1C(F)(F)F
• Canonical SMILES: Fc1ccc2c(c1F)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C8H3F5N2/c9-3-1-2-4-6(5(3)10)15-7(14-4)8(11,12)13/h1-2H,(H,14,15)
• InChIKey: CSQLDLCQJGOFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 4,5-difluoro-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 4,5-Difluoro-2-(trifluoromethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00665872
• PubChem SID: 162085532
• PubChem CID: 2737074

CALCULATED PROPERTIES

• Acid pKa: 9.315987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8001542
• LogD (pH = 7.4): 2.7957072
• Log P: 2.8003013
• Molar Refractivity: 40.8522 cm^3
• Polarizability: 15.520792 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant