2-(trifluoromethyl)-1H-1,3-benzodiazol-6-amine dihydrochloride

• ChemBase ID: 31449
• Molecular Formular: C8H8Cl2F3N3
• Molecular Mass: 274.0704296
• Monoisotopic Mass: 273.00473729
• SMILES: c1(nc2c([nH]1)cc(N)cc2)C(F)(F)F.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)[nH]c(n2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H6F3N3.2ClH/c9-8(10,11)7-13-5-2-1-4(12)3-6(5)14-7;;/h1-3H,12H2,(H,13,14);2*1H
• InChIKey: WOKBVPHBAKYPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-1,3-benzodiazol-6-amine dihydrochloride; 2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-(trifluoromethyl)-3H-1,3-benzodiazol-5-amine dihydrochloride; 2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 2-Trifluoromethyl-3H-benzoimidazol-5-ylamine dihydrochloride; 2-(trifluoromethyl)-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD11506573
• PubChem SID: 160994756
• PubChem CID: 6431732

CALCULATED PROPERTIES

• Acid pKa: 10.193889
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.651044
• LogD (pH = 7.4): 1.6849005
• Log P: 1.6859714
• Molar Refractivity: 45.1198 cm^3
• Polarizability: 16.896591 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl