1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815503
• Molecular Formular: C8H8ClF6N3
• Molecular Mass: 295.6126392
• Monoisotopic Mass: 295.03109427
• SMILES: Cl.C(C)(N)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(c1nc(cc(n1)C(F)(F)F)C(F)(F)F)N.Cl
• InChI: InChI=1S/C8H7F6N3.ClH/c1-3(15)6-16-4(7(9,10)11)2-5(17-6)8(12,13)14;/h2-3H,15H2,1H3;1H
• InChIKey: POQHZPRVGGMSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethanamine hydrochloride
• Synonyms: 1-(4,6-bis(trifluoromethyl)pyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196152-89-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3543303
• LogD (pH = 7.4): 2.0761964
• Log P: 2.7005992
• Molar Refractivity: 46.4037 cm^3
• Polarizability: 16.715582 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%