[4,6-bis(trifluoromethyl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815545
• Molecular Formular: C7H6ClF6N3
• Molecular Mass: 281.5860592
• Monoisotopic Mass: 281.01544421
• SMILES: Cl.C(N)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: NCc1nc(cc(n1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C7H5F6N3.ClH/c8-6(9,10)3-1-4(7(11,12)13)16-5(2-14)15-3;/h1H,2,14H2;1H
• InChIKey: FNRSKHOADGKXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-11-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.044432
• LogD (pH = 7.4): 1.722467
• Log P: 2.1761034
• Molar Refractivity: 41.9098 cm^3
• Polarizability: 14.995427 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%