2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid

• ChemBase ID: 803804
• Molecular Formular: C8H4F6N2O2
• Molecular Mass: 274.1199792
• Monoisotopic Mass: 274.0176967
• SMILES: C(C(=O)O)c1nc(cc(n1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1nc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6N2O2/c9-7(10,11)3-1-4(8(12,13)14)16-5(15-3)2-6(17)18/h1H,2H2,(H,17,18)
• InChIKey: YFLMPSIOWGCLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid
• IUPAC Traditional name: [4,6-bis(trifluoromethyl)pyrimidin-2-yl]acetic acid
• Synonyms: [4,6-BIS(TRIFLUOROMETHYL)PYRIMIDIN-2-YL]ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.5474112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05738563
• LogD (pH = 7.4): -0.6472423
• Log P: 2.9205725
• Molar Refractivity: 44.8942 cm^3
• Polarizability: 16.14766 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%