1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate

• ChemBase ID: 95804
• Molecular Formular: C13H14F3NO4
• Molecular Mass: 305.2497696
• Monoisotopic Mass: 305.08749259
• SMILES: n1c(ccc(c1)C(F)(F)F)C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cn1)C(F)(F)F)C(=O)OCC
• InChI: InChI=1S/C13H14F3NO4/c1-3-20-11(18)10(12(19)21-4-2)9-6-5-8(7-17-9)13(14,15)16/h5-7,10H,3-4H2,1-2H3
• InChIKey: LKTLPLGHHHQXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]propanedioate
• Synonyms: diethyl 2-[5-(trifluoromethyl)pyridin-2-yl]malonate

Database IDs

• MDL Number: MFCD01763791
• PubChem SID: 162082453
• PubChem CID: 2780421

CALCULATED PROPERTIES

• Acid pKa: -1.331402
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2128334
• LogD (pH = 7.4): -0.85950506
• Log P: -1.2129395
• Molar Refractivity: 66.1375 cm^3
• Polarizability: 25.207956 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true