2-cyano-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 273871
• Molecular Formular: C8H9F3N2O
• Molecular Mass: 206.1650696
• Monoisotopic Mass: 206.06669758
• SMILES: N(C1CC1)(C(=O)CC#N)CC(F)(F)F
• Canonical SMILES: N#CCC(=O)N(C1CC1)CC(F)(F)F
• InChI: InChI=1S/C8H9F3N2O/c9-8(10,11)5-13(6-1-2-6)7(14)3-4-12/h6H,1-3,5H2
• InChIKey: CUXHFJDZDVFZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-cyano-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-cyano-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD16059327
• PubChem SID: 164329781
• PubChem CID: 52202646

CALCULATED PROPERTIES

• Acid pKa: 8.400586
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78735673
• LogD (pH = 7.4): 0.7466041
• Log P: 0.7879019
• Molar Refractivity: 42.244 cm^3
• Polarizability: 15.411957 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 0.385

Product Information

• Purity: 95%