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

• ChemBase ID: 815505
• Molecular Formular: C7H9ClF3N3
• Molecular Mass: 227.6146696
• Monoisotopic Mass: 227.04370964
• SMILES: Cl.C(C)(N)c1nc(ccn1)C(F)(F)F
• Canonical SMILES: CC(c1nccc(n1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C7H8F3N3.ClH/c1-4(11)6-12-3-2-5(13-6)7(8,9)10;/h2-4H,11H2,1H3;1H
• InChIKey: QIYILNSEVXDVLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-62-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9317266
• LogD (pH = 7.4): 0.79234064
• Log P: 1.4351623
• Molar Refractivity: 40.802 cm^3
• Polarizability: 15.020349 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%