2,2,2-trifluoroethyl 2-cyanoacetate

• ChemBase ID: 282598
• Molecular Formular: C5H4F3NO2
• Molecular Mass: 167.0859696
• Monoisotopic Mass: 167.01941303
• SMILES: C(COC(=O)CC#N)(F)(F)F
• Canonical SMILES: N#CCC(=O)OCC(F)(F)F
• InChI: InChI=1S/C5H4F3NO2/c6-5(7,8)3-11-4(10)1-2-9/h1,3H2
• InChIKey: SSEUOPGLOYLWBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl 2-cyanoacetate
• IUPAC Traditional name: 2,2,2-trifluoroethyl 2-cyanoacetate
• Synonyms: 2,2,2-trifluoroethyl 2-cyanoacetate

Database IDs

• MDL Number: MFCD18380783
• PubChem SID: 180668129
• PubChem CID: 11745010

CALCULATED PROPERTIES

• Acid pKa: 8.980821
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8276785
• LogD (pH = 7.4): 0.8165784
• Log P: 0.8278219
• Molar Refractivity: 28.1863 cm^3
• Polarizability: 10.469287 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.272

Product Information

• Purity: 95%