2-chloro-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 260679
• Molecular Formular: C10H8ClF4NO
• Molecular Mass: 269.6232328
• Monoisotopic Mass: 269.02305444
• SMILES: C(c1c(CNC(=O)CCl)ccc(c1)F)(F)(F)F
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C10H8ClF4NO/c11-4-9(17)16-5-6-1-2-7(12)3-8(6)10(13,14)15/h1-3H,4-5H2,(H,16,17)
• InChIKey: HRGWDZDMRIGQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-{[4-fluoro-2-(trifluoromethyl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD18785437
• PubChem SID: 164316589
• PubChem CID: 52908115

CALCULATED PROPERTIES

• Acid pKa: 10.384415
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.47575
• LogD (pH = 7.4): 2.4753566
• Log P: 2.475755
• Molar Refractivity: 54.9185 cm^3
• Polarizability: 20.077393 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%