4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 11811
• Molecular Formular: C9H12F3N3
• Molecular Mass: 219.2068896
• Monoisotopic Mass: 219.09833206
• SMILES: c1(nc(cc(n1)C(F)(F)F)C(C)(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C9H12F3N3/c1-8(2,3)5-4-6(9(10,11)12)15-7(13)14-5/h4H,1-3H3,(H2,13,14,15)
• InChIKey: XIUFUZWOHSSRKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4-tert-butyl-6-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: 2-Amino-4-t-butyl-6-(trifluoromethyl)pyrimidine; 2-Amino-4-(tert-butyl)-6-(trifluoromethyl)pyrimidine 97%

Database IDs

• CAS Number: 238742-83-1
• MDL Number: MFCD00458223
• PubChem SID: 160975118
• PubChem CID: 691237

CALCULATED PROPERTIES

• Acid pKa: 16.259996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.092246
• LogD (pH = 7.4): 3.0941763
• Log P: 3.0942008
• Molar Refractivity: 51.2643 cm^3
• Polarizability: 18.195662 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C
• Boiling Point: 48-50°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%