6-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 99732
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: [nH]1c2cc(ccc2nc1C(F)(F)F)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-5-2-3-6-7(4-5)14-8(13-6)9(10,11)12/h2-4H,1H3,(H,13,14)
• InChIKey: OLLDPPSRICPSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methyl-2-(trifluoromethyl)-3H-1,3-benzodiazole
• Synonyms: 6-Methyl-2-(trifluoromethyl)-1H-benzimidazole

Database IDs

• PubChem SID: 162105305
• PubChem CID: 120229

CALCULATED PROPERTIES

• Acid pKa: 9.454573
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0265172
• LogD (pH = 7.4): 3.0249524
• Log P: 3.0283186
• Molar Refractivity: 45.4606 cm^3
• Polarizability: 17.46475 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant