N-(1-cyano-1-methylethyl)-2,2,2-trifluoro-N-methylacetamide

• ChemBase ID: 248706
• Molecular Formular: C7H9F3N2O
• Molecular Mass: 194.1543696
• Monoisotopic Mass: 194.06669758
• SMILES: C(=O)(C(F)(F)F)N(C(C#N)(C)C)C
• Canonical SMILES: CN(C(C#N)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H9F3N2O/c1-6(2,4-11)12(3)5(13)7(8,9)10/h1-3H3
• InChIKey: ONCLRBWDDLZQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyano-1-methylethyl)-2,2,2-trifluoro-N-methylacetamide
• IUPAC Traditional name: N-(1-cyano-1-methylethyl)-2,2,2-trifluoro-N-methylacetamide
• Synonyms: N-(1-cyano-1-methylethyl)-2,2,2-trifluoro-N-methylacetamide

Database IDs

• PubChem SID: 164304616
• PubChem CID: 71758569

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0868547
• LogD (pH = 7.4): 1.0868547
• Log P: 1.0868547
• Molar Refractivity: 39.5406 cm^3
• Polarizability: 14.313335 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.735

Product Information

• Purity: 95%