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

• ChemBase ID: 803842
• Molecular Formular: C8H7F6N3
• Molecular Mass: 259.1516992
• Monoisotopic Mass: 259.05441656
• SMILES: C(Cc1nc(cc(n1)C(F)(F)F)C(F)(F)F)N
• Canonical SMILES: NCCc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H7F6N3/c9-7(10,11)4-3-5(8(12,13)14)17-6(16-4)1-2-15/h3H,1-2,15H2
• InChIKey: QQVSOWSJWRIFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]ethanamine
• Synonyms: 2-[4,6-BIS(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7581142
• LogD (pH = 7.4): 0.42372063
• Log P: 2.3668838
• Molar Refractivity: 46.6092 cm^3
• Polarizability: 16.656702 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%