1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine hydrobromide

• ChemBase ID: 55012
• Molecular Formular: C9H9BrF3N3
• Molecular Mass: 296.0870696
• Monoisotopic Mass: 294.99319396
• SMILES: c1(nc2c(n1C)ccc(C(F)(F)F)c2)N.Br
• Canonical SMILES: Cn1c(N)nc2c1ccc(c2)C(F)(F)F.Br
• InChI: InChI=1S/C9H8F3N3.BrH/c1-15-7-3-2-5(9(10,11)12)4-6(7)14-8(15)13;/h2-4H,1H3,(H2,13,14);1H
• InChIKey: MTDWPFVJDSLMHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-2-amine hydrobromide
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)-1,3-benzodiazol-2-amine hydrobromide
• Synonyms: 1-Methyl-5-(trifluoromethyl)-1H-benzimidazol-2-amine hydrobromide

Database IDs

• CAS Number: 945023-32-5
• MDL Number: MFCD19442219
• PubChem SID: 162059775
• PubChem CID: 46786031

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8439343
• LogD (pH = 7.4): 1.7374073
• Log P: 2.2163527
• Molar Refractivity: 50.0126 cm^3
• Polarizability: 18.62167 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false