tert-butyl 2-cyano-2-[5-(trifluoromethyl)pyridin-2-yl]acetate

• ChemBase ID: 253806
• Molecular Formular: C13H13F3N2O2
• Molecular Mass: 286.2497296
• Monoisotopic Mass: 286.09291233
• SMILES: C(=O)(C(C#N)c1ncc(C(F)(F)F)cc1)OC(C)(C)C
• Canonical SMILES: N#CC(c1ccc(cn1)C(F)(F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3
• InChIKey: PPJYSQRSSZPSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-cyano-2-[5-(trifluoromethyl)pyridin-2-yl]acetate
• IUPAC Traditional name: tert-butyl 2-cyano-2-[5-(trifluoromethyl)pyridin-2-yl]acetate
• Synonyms: tert-butyl cyano[5-(trifluoromethyl)pyridin-2-yl]acetate

Database IDs

• MDL Number: MFCD09396708
• PubChem SID: 164309716
• PubChem CID: 22110103

CALCULATED PROPERTIES

• Acid pKa: 9.678519
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6486783
• LogD (pH = 7.4): 2.6471696
• Log P: 2.649502
• Molar Refractivity: 64.6561 cm^3
• Polarizability: 24.179657 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%