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

• ChemBase ID: 803651
• Molecular Formular: C7H8F3N3
• Molecular Mass: 191.1537296
• Monoisotopic Mass: 191.06703193
• SMILES: C(Cc1ncc(cn1)C(F)(F)F)N
• Canonical SMILES: NCCc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H8F3N3/c8-7(9,10)5-3-12-6(1-2-11)13-4-5/h3-4H,1-2,11H2
• InChIKey: OBPRECIZHBIKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4167933
• LogD (pH = 7.4): -1.2611572
• Log P: 0.7143338
• Molar Refractivity: 41.3795 cm^3
• Polarizability: 14.953835 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%