2-phenyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase ID: 100774
• Molecular Formular: C11H7F3N2O
• Molecular Mass: 240.1812896
• Monoisotopic Mass: 240.05104751
• SMILES: n1c(nc(cc1C(F)(F)F)O)c1ccccc1
• Canonical SMILES: Oc1nc(nc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C11H7F3N2O/c12-11(13,14)8-6-9(17)16-10(15-8)7-4-2-1-3-5-7/h1-6H,(H,15,16,17)
• InChIKey: SMUCGWAIODOUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-phenyl-6-(trifluoromethyl)pyrimidin-4-ol
• Synonyms: 4-Hydroxy-2-phenyl-6-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00269571
• PubChem SID: 162087567
• PubChem CID: 781069

CALCULATED PROPERTIES

• Acid pKa: 12.156672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0104237
• LogD (pH = 7.4): 4.0104165
• Log P: 4.0104237
• Molar Refractivity: 66.0295 cm^3
• Polarizability: 20.544308 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant