[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine

• ChemBase ID: 803613
• Molecular Formular: C7H8F3N3O
• Molecular Mass: 207.1531296
• Monoisotopic Mass: 207.06194655
• SMILES: C(N)c1cnc(nc1)OCC(F)(F)F
• Canonical SMILES: NCc1cnc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H8F3N3O/c8-7(9,10)4-14-6-12-2-5(1-11)3-13-6/h2-3H,1,4,11H2
• InChIKey: DIETUSRLLJZXCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine
• IUPAC Traditional name: [2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methanamine
• Synonyms: 1-[2-(2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-5-YL]METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 19.79554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2119555
• LogD (pH = 7.4): -0.8058034
• Log P: 0.65171486
• Molar Refractivity: 43.055 cm^3
• Polarizability: 15.820123 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%