2-chloro-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 260623
• Molecular Formular: C7H11ClF3NO
• Molecular Mass: 217.6165496
• Monoisotopic Mass: 217.04812632
• SMILES: N(C(=O)CCl)(CC(F)(F)F)C(C)C
• Canonical SMILES: ClCC(=O)N(C(C)C)CC(F)(F)F
• InChI: InChI=1S/C7H11ClF3NO/c1-5(2)12(6(13)3-8)4-7(9,10)11/h5H,3-4H2,1-2H3
• InChIKey: JXEUPQZJHKBZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-chloro-N-(propan-2-yl)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD12762672
• PubChem SID: 164316533
• PubChem CID: 50986574

CALCULATED PROPERTIES

• Molar Refractivity: 43.63 cm^3
• Polarizability: 16.30297 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6828868
• LogD (pH = 7.4): 1.6828868
• Log P: 1.6828868

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.937

Product Information

• Purity: 95%