2-chloro-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 260629
• Molecular Formular: C11H11ClF3NO
• Molecular Mass: 265.6593496
• Monoisotopic Mass: 265.04812632
• SMILES: C(c1cc(CN(C(=O)CCl)C)ccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C11H11ClF3NO/c1-16(10(17)6-12)7-8-3-2-4-9(5-8)11(13,14)15/h2-5H,6-7H2,1H3
• InChIKey: ARPBDBFJPMUDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD17976959
• PubChem SID: 164316539
• PubChem CID: 50988958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5567293
• LogD (pH = 7.4): 2.5567293
• Log P: 2.5567293
• Molar Refractivity: 59.5988 cm^3
• Polarizability: 21.973381 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.462

Product Information

• Purity: 95%