[6-(trifluoromethyl)pyrimidin-4-yl]methanamine

• ChemBase ID: 803712
• Molecular Formular: C6H6F3N3
• Molecular Mass: 177.1271496
• Monoisotopic Mass: 177.05138187
• SMILES: C(N)c1cc(ncn1)C(F)(F)F
• Canonical SMILES: NCc1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H6F3N3/c7-6(8,9)5-1-4(2-10)11-3-12-5/h1,3H,2,10H2
• InChIKey: VAIOWXTWXJZSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyrimidin-4-yl]methanamine
• IUPAC Traditional name: [6-(trifluoromethyl)pyrimidin-4-yl]methanamine
• Synonyms: 1-[6-(TRIFLUOROMETHYL)PYRIMIDIN-4-YL]METHANAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0674121
• LogD (pH = 7.4): -0.41009453
• Log P: 0.5206746
• Molar Refractivity: 36.2752 cm^3
• Polarizability: 13.241614 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%