2-[5-amino-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 31452
• Molecular Formular: C10H12Cl2F3N3O
• Molecular Mass: 318.1229896
• Monoisotopic Mass: 317.03095204
• SMILES: c1(nc2c(n1CCO)ccc(c2)N)C(F)(F)F.Cl.Cl
• Canonical SMILES: OCCn1c2ccc(cc2nc1C(F)(F)F)N.Cl.Cl
• InChI: InChI=1S/C10H10F3N3O.2ClH/c11-10(12,13)9-15-7-5-6(14)1-2-8(7)16(9)3-4-17;;/h1-2,5,17H,3-4,14H2;2*1H
• InChIKey: HTNTYJMFHXSTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-amino-2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[5-amino-2-(trifluoromethyl)-1,3-benzodiazol-1-yl]ethanol dihydrochloride
• Synonyms: 2-(5-amino-2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethanol dihydrochloride; 2-(5-Amino-2-trifluoromethyl-benzoimidazol-1-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD11506574
• PubChem SID: 160994759
• PubChem CID: 46736507

CALCULATED PROPERTIES

• Acid pKa: 15.447862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1964483
• LogD (pH = 7.4): 1.2192463
• Log P: 1.2195455
• Molar Refractivity: 56.3088 cm^3
• Polarizability: 21.142485 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl