methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate

• ChemBase ID: 795943
• Molecular Formular: C13H9F3N2O2
• Molecular Mass: 282.2179696
• Monoisotopic Mass: 282.0616122
• SMILES: c1(cnc(nc1)c1ccc(cc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(nc1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N2O2/c1-20-12(19)9-6-17-11(18-7-9)8-2-4-10(5-3-8)13(14,15)16/h2-7H,1H3
• InChIKey: PQKZJOYIWRKRQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
• IUPAC Traditional name: methyl 2-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
• Synonyms: 5-Pyrimidinecarboxylic acid, 2-[4-(trifluoromethyl)phenyl]-, methyl ester

Database IDs

• CAS Number: 871251-66-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.331854
• LogD (pH = 7.4): 3.3318553
• Log P: 3.3318555
• Molar Refractivity: 76.1324 cm^3
• Polarizability: 24.387121 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%