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

• ChemBase ID: 795681
• Molecular Formular: C6H5F3N2O
• Molecular Mass: 178.1119096
• Monoisotopic Mass: 178.03539745
• SMILES: C(O)c1cc(ncn1)C(F)(F)F
• Canonical SMILES: OCc1ncnc(c1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c7-6(8,9)5-1-4(2-12)10-3-11-5/h1,3,12H,2H2
• InChIKey: XLEZWHHCIPCFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)pyrimidin-4-yl]methanol
• IUPAC Traditional name: [6-(trifluoromethyl)pyrimidin-4-yl]methanol
• Synonyms: (6-(TrifluoroMethyl)pyriMidin-4-yl)Methanol

Database IDs

• CAS Number: 1356111-18-6

CALCULATED PROPERTIES

• Polarizability: 12.485959 Å^3
• Acid pKa: 13.932524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.62755156
• LogD (pH = 7.4): 0.6275562
• Log P: 0.6275564
• Molar Refractivity: 34.6177 cm^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%