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

• ChemBase ID: 260546
• Molecular Formular: C5H7ClF3NO
• Molecular Mass: 189.5633896
• Monoisotopic Mass: 189.01682619
• SMILES: C(CN(C(=O)CCl)C)(F)(F)F
• Canonical SMILES: ClCC(=O)N(CC(F)(F)F)C
• InChI: InChI=1S/C5H7ClF3NO/c1-10(4(11)2-6)3-5(7,8)9/h2-3H2,1H3
• InChIKey: MTJCJMIEJODJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798886
• PubChem SID: 164316456
• PubChem CID: 51889837

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9095039
• LogD (pH = 7.4): 0.9095039
• Log P: 0.9095039
• Molar Refractivity: 34.4626 cm^3
• Polarizability: 12.791741 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%