2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol

• ChemBase ID: 96074
• Molecular Formular: C13H7ClF6N2O
• Molecular Mass: 356.6508992
• Monoisotopic Mass: 356.01510985
• SMILES: n1c(cc(nc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl)O
• Canonical SMILES: ClCc1cc(O)nc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H7ClF6N2O/c14-5-9-4-10(23)22-11(21-9)6-1-7(12(15,16)17)3-8(2-6)13(18,19)20/h1-4H,5H2,(H,21,22,23)
• InChIKey: NZLXIVQWRKGQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-6-(chloromethyl)pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-[3,5-di(trifluoromethyl)phenyl]pyrimidin-4-ol

Database IDs

• MDL Number: MFCD00174773
• PubChem SID: 162082723
• PubChem CID: 2780927

CALCULATED PROPERTIES

• Acid pKa: 12.487587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.279541
• LogD (pH = 7.4): 5.2795396
• Log P: 5.279543
• Molar Refractivity: 81.7199 cm^3
• Polarizability: 25.80898 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false