butyl 2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

• ChemBase ID: 96145
• Molecular Formular: C12H14F3NO3
• Molecular Mass: 277.2396696
• Monoisotopic Mass: 277.09257797
• SMILES: n1cccc(c1OCC(F)(F)F)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)c1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C12H14F3NO3/c1-2-3-7-18-11(17)9-5-4-6-16-10(9)19-8-12(13,14)15/h4-6H,2-3,7-8H2,1H3
• InChIKey: DGHTXGFTNFSWIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• IUPAC Traditional name: butyl 2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• Synonyms: butyl 2-(2,2,2-trifluoroethoxy)nicotinate

Database IDs

• MDL Number: MFCD01764533
• PubChem SID: 162082794
• PubChem CID: 609409

CALCULATED PROPERTIES

• Acid pKa: 19.825054
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4748101
• LogD (pH = 7.4): 3.4748316
• Log P: 3.4748318
• Molar Refractivity: 62.0268 cm^3
• Polarizability: 23.203852 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true