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

• ChemBase ID: 252473
• Molecular Formular: C11H9F3N2O2
• Molecular Mass: 258.1965696
• Monoisotopic Mass: 258.0616122
• SMILES: C(c1cnc(C(C(=O)OCC)C#N)cc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C(c1ccc(cn1)C(F)(F)F)C#N
• InChI: InChI=1S/C11H9F3N2O2/c1-2-18-10(17)8(5-15)9-4-3-7(6-16-9)11(12,13)14/h3-4,6,8H,2H2,1H3
• InChIKey: OKGJTCMDKJMTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444340
• PubChem SID: 164308383
• PubChem CID: 16227237

CALCULATED PROPERTIES

• Acid pKa: 9.678927
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9515265
• LogD (pH = 7.4): 1.9500201
• Log P: 1.9523503
• Molar Refractivity: 55.5991 cm^3
• Polarizability: 20.590017 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%