2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-amine hydrochloride

• ChemBase ID: 120880
• Molecular Formular: C10H11ClF3N3
• Molecular Mass: 265.6626496
• Monoisotopic Mass: 265.05935971
• SMILES: c1(nc2c(n1CCN)cccc2)C(F)(F)F.Cl
• Canonical SMILES: NCCn1c2ccccc2nc1C(F)(F)F.Cl
• InChI: InChI=1S/C10H10F3N3.ClH/c11-10(12,13)9-15-7-3-1-2-4-8(7)16(9)6-5-14;/h1-4H,5-6,14H2;1H
• InChIKey: GXBGECBYXYPHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(trifluoromethyl)-1,3-benzodiazol-1-yl]ethanamine hydrochloride
• Synonyms: 2-(2-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 162215233
• PubChem CID: 56762230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0626106
• LogD (pH = 7.4): -0.2734359
• Log P: 1.9415896
• Molar Refractivity: 53.2659 cm^3
• Polarizability: 20.804092 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl