N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase ID: 252342
• Molecular Formular: C9H6BrClF3NO
• Molecular Mass: 316.5022496
• Monoisotopic Mass: 314.92733816
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CCl)Br
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C9H6BrClF3NO/c10-7-2-1-5(15-8(16)4-11)3-6(7)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: ZCLINOZPMIUKMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroacetamide
• Synonyms: N-[4-bromo-3-(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD12147482
• PubChem SID: 164308252
• PubChem CID: 43232965

CALCULATED PROPERTIES

• Acid pKa: 13.198161
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.394901
• LogD (pH = 7.4): 3.3949006
• Log P: 3.394901
• Molar Refractivity: 59.2707 cm^3
• Polarizability: 21.549742 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.061

Product Information

• Purity: 95%