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

• ChemBase ID: 815506
• Molecular Formular: C8H11ClF3N3
• Molecular Mass: 241.6412496
• Monoisotopic Mass: 241.05935971
• SMILES: Cl.C(C)(N)c1nc(cc(n1)C(F)(F)F)C
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)C(N)C.Cl
• InChI: InChI=1S/C8H10F3N3.ClH/c1-4-3-6(8(9,10)11)14-7(13-4)5(2)12;/h3,5H,12H2,1-2H3;1H
• InChIKey: QDUFVQQFXWKADN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-29-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7387931
• LogD (pH = 7.4): 0.9860088
• Log P: 1.6358901
• Molar Refractivity: 45.3935 cm^3
• Polarizability: 16.74062 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%