2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 260720
• Molecular Formular: C8H13ClF3NO
• Molecular Mass: 231.6431296
• Monoisotopic Mass: 231.06377638
• SMILES: N(C(=O)CCl)(CC(F)(F)F)CC(C)C
• Canonical SMILES: ClCC(=O)N(CC(F)(F)F)CC(C)C
• InChI: InChI=1S/C8H13ClF3NO/c1-6(2)4-13(7(14)3-9)5-8(10,11)12/h6H,3-5H2,1-2H3
• InChIKey: FRLJLPCVCAOXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-chloro-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD12762694
• PubChem SID: 164316630
• PubChem CID: 54592505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.153807
• LogD (pH = 7.4): 2.153807
• Log P: 2.153807
• Molar Refractivity: 48.2068 cm^3
• Polarizability: 18.07687 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.556

Product Information

• Purity: 95%