4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ol

• ChemBase ID: 37897
• Molecular Formular: C9H5F3N2OS
• Molecular Mass: 246.2090096
• Monoisotopic Mass: 246.00746845
• SMILES: C(c1nc(nc(c1)c1sccc1)O)(F)(F)F
• Canonical SMILES: Oc1nc(cc(n1)c1cccs1)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2OS/c10-9(11,12)7-4-5(13-8(15)14-7)6-2-1-3-16-6/h1-4H,(H,13,14,15)
• InChIKey: ROAZETBLNZFDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ol
• IUPAC Traditional name: 4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-ol
• Synonyms: 4-(2-Thienyl)-6-(trifluoromethyl)pyrimidin-2-ol

Database IDs

• MDL Number: MFCD03532401
• PubChem SID: 161001204
• PubChem CID: 756548

CALCULATED PROPERTIES

• Acid pKa: 12.497867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4988787
• LogD (pH = 7.4): 3.4988751
• Log P: 3.4988787
• Molar Refractivity: 51.905 cm^3
• Polarizability: 20.00061 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false