5-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 803640
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: Nc1ncc(cn1)C(F)(F)F
• Canonical SMILES: FC(c1cnc(nc1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)3-1-10-4(9)11-2-3/h1-2H,(H2,9,10,11)
• InChIKey: OUVVCECMELPNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 5-TRIFLUOROMETHYL-PYRIMIDIN-2-YLAMINE

Database IDs

• CAS Number: 69034-08-8

CALCULATED PROPERTIES

• Acid pKa: 16.466242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7771291
• LogD (pH = 7.4): 0.77744
• Log P: 0.777444
• Molar Refractivity: 33.3424 cm^3
• Polarizability: 11.161846 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%