4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid

• ChemBase ID: 93660
• Molecular Formular: C16H12F6N2O5
• Molecular Mass: 426.2672992
• Monoisotopic Mass: 426.06504081
• SMILES: n1c(cc(nc1COc1ccc(cc1)C(=O)O)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)OCc1nc(OCC(F)(F)F)cc(n1)OCC(F)(F)F
• InChI: InChI=1S/C16H12F6N2O5/c17-15(18,19)7-28-12-5-13(29-8-16(20,21)22)24-11(23-12)6-27-10-3-1-9(2-4-10)14(25)26/h1-5H,6-8H2,(H,25,26)
• InChIKey: VUZZXQRZVGVSJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid
• IUPAC Traditional name: 4-{[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]methoxy}benzoic acid
• Synonyms: 4-[4,6-Bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl)methoxyl]benzoic acid

Database IDs

• MDL Number: MFCD07368672
• PubChem SID: 162080345
• PubChem CID: 2782655

CALCULATED PROPERTIES

• Acid pKa: 4.3519926
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.1934965
• LogD (pH = 7.4): 1.430818
• Log P: 4.369968
• Molar Refractivity: 85.0186 cm^3
• Polarizability: 31.039267 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Irritant