{2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol

• ChemBase ID: 795946
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: C(O)c1cnc(nc1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OCc1cnc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-3-1-9(2-4-10)11-16-5-8(7-18)6-17-11/h1-6,18H,7H2
• InChIKey: YJWRKAAPSNPJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol
• IUPAC Traditional name: {2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}methanol
• Synonyms: (2-(4-(trifluoromethyl)phenyl)pyrimidin-5-yl)methanol

Database IDs

• CAS Number: 304693-60-5

CALCULATED PROPERTIES

• Acid pKa: 14.406293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.515525
• LogD (pH = 7.4): 2.5155542
• Log P: 2.5155544
• Molar Refractivity: 70.923 cm^3
• Polarizability: 22.355553 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%