2-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 803851
• Molecular Formular: C8H10F3N3O
• Molecular Mass: 221.1797096
• Monoisotopic Mass: 221.07759662
• SMILES: C(Cc1nc(ccn1)OCC(F)(F)F)N
• Canonical SMILES: NCCc1nccc(n1)OCC(F)(F)F
• InChI: InChI=1S/C8H10F3N3O/c9-8(10,11)5-15-7-2-4-13-6(14-7)1-3-12/h2,4H,1,3,5,12H2
• InChIKey: CCXIDBYPSPJKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]ethanamine
• Synonyms: 2-[4-(2,2,2-TRIFLUOROETHOXY)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 19.825483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9155902
• LogD (pH = 7.4): -0.7501348
• Log P: 1.2135113
• Molar Refractivity: 47.6326 cm^3
• Polarizability: 17.532372 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%