(1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine

• ChemBase ID: 801907
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: [C@H](C)(N)c1ncc(cn1)C(F)(F)F
• Canonical SMILES: C[C@H](c1ncc(cn1)C(F)(F)F)N
• InChI: InChI=1S/C7H8F3N3/c1-4(11)6-12-2-5(3-13-6)7(8,9)10/h2-4H,11H2,1H3/t4-/m1/s1
• InChIKey: WSMHQFGEMUSHBN-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]ethan-1-amine
• IUPAC Traditional name: (1R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]ethanamine
• Synonyms: (1R)-1-[5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]ETHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3339078
• LogD (pH = 7.4): 0.39153063
• Log P: 1.0480492
• Molar Refractivity: 41.174 cm^3
• Polarizability: 15.018091 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%