2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 816133
• Molecular Formular: C9H7F3N2
• Molecular Mass: 200.1604896
• Monoisotopic Mass: 200.05613289
• SMILES: c12[nH]c(nc1cc(cc2)C(F)(F)F)C
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C9H7F3N2/c1-5-13-7-3-2-6(9(10,11)12)4-8(7)14-5/h2-4H,1H3,(H,13,14)
• InChIKey: MXJRRPABGUWERH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 2-METHYL-5-TRIFLUOROMETHYLBENZIMIDAZOLE

Database IDs

• CAS Number: 6742-82-1

CALCULATED PROPERTIES

• Log P: 2.2604172
• Molar Refractivity: 45.3829 cm^3
• Polarizability: 17.455185 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.614969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6116513
• LogD (pH = 7.4): 2.239199

PROPERTIES

Product Information

• Purity: 98%