1-ethyl-2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 31453
• Molecular Formular: C10H12Cl2F3N3
• Molecular Mass: 302.1235896
• Monoisotopic Mass: 301.03603742
• SMILES: c1(nc2c(n1CC)ccc(c2)N)C(F)(F)F.Cl.Cl
• Canonical SMILES: CCn1c2ccc(cc2nc1C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C10H10F3N3.2ClH/c1-2-16-8-4-3-6(14)5-7(8)15-9(16)10(11,12)13;;/h3-5H,2,14H2,1H3;2*1H
• InChIKey: HXNNSUIXQWLDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(trifluoromethyl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-ethyl-2-(trifluoromethyl)-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-Ethyl-2-trifluoromethyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506575
• PubChem SID: 160994760
• PubChem CID: 46736508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.242323
• LogD (pH = 7.4): 2.2661424
• Log P: 2.2664554
• Molar Refractivity: 54.7651 cm^3
• Polarizability: 20.44192 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false