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

• ChemBase ID: 425905
• Molecular Formular: C12H9F3N2O
• Molecular Mass: 254.2078696
• Monoisotopic Mass: 254.06669758
• SMILES: c1(nc(C(F)(F)F)ccn1)c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O/c13-12(14,15)10-5-6-16-11(17-10)9-4-2-1-3-8(9)7-18/h1-6,18H,7H2
• InChIKey: OAROHJAGGMZQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9026587
• LogD (pH = 7.4): 2.9026675
• Log P: 2.9026675
• Molar Refractivity: 70.551 cm^3
• Polarizability: 22.361584 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -2.51
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2