2-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815531
• Molecular Formular: C8H11ClF3N3O
• Molecular Mass: 257.6406496
• Monoisotopic Mass: 257.05427433
• SMILES: Cl.C(Cc1cnc(nc1)OCC(F)(F)F)N
• Canonical SMILES: NCCc1cnc(nc1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C8H10F3N3O.ClH/c9-8(10,11)5-15-7-13-3-6(1-2-12)4-14-7;/h3-4H,1-2,5,12H2;1H
• InChIKey: NIIGLSCGUGUQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]ethanamine hydrochloride
• Synonyms: 2-(2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196154-60-5

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.0610523
• LogD (pH = 7.4): -1.2489063
• Log P: 0.9403761
• Molar Refractivity: 47.81 cm^3
• Polarizability: 17.537094 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 19.79554
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 98%