2-[5-(trifluoromethyl)pyrimidin-2-yl]acetic acid

• ChemBase ID: 803650
• Molecular Formular: C7H5F3N2O2
• Molecular Mass: 206.1220096
• Monoisotopic Mass: 206.03031207
• SMILES: C(C(=O)O)c1ncc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O2/c8-7(9,10)4-2-11-5(12-3-4)1-6(13)14/h2-3H,1H2,(H,13,14)
• InChIKey: VQGQJDZHIDYKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)pyrimidin-2-yl]acetic acid
• IUPAC Traditional name: [5-(trifluoromethyl)pyrimidin-2-yl]acetic acid
• Synonyms: 2-(5-(TRIFLUOROMETHYL)PYRIMIDIN-2-YL)ACETIC ACID

Database IDs

• CAS Number: 944905-59-3

CALCULATED PROPERTIES

• Acid pKa: 2.9815052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2170509
• LogD (pH = 7.4): -2.2628021
• Log P: 1.2680225
• Molar Refractivity: 39.6645 cm^3
• Polarizability: 14.334213 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%