N-[5-(4-bromophenoxy)-2-(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase ID: 237586
• Molecular Formular: C15H10BrClF3NO2
• Molecular Mass: 408.5976096
• Monoisotopic Mass: 406.95355291
• SMILES: c1(C(F)(F)F)c(NC(=O)CCl)cc(Oc2ccc(Br)cc2)cc1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C(F)(F)F)Oc1ccc(cc1)Br
• InChI: InChI=1S/C15H10BrClF3NO2/c16-9-1-3-10(4-2-9)23-11-5-6-12(15(18,19)20)13(7-11)21-14(22)8-17/h1-7H,8H2,(H,21,22)
• InChIKey: WWSNSDZULGKALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(4-bromophenoxy)-2-(trifluoromethyl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[5-(4-bromophenoxy)-2-(trifluoromethyl)phenyl]-2-chloroacetamide
• Synonyms: N-[5-(4-bromophenoxy)-2-(trifluoromethyl)phenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655089
• PubChem SID: 164293496
• PubChem CID: 3415765

CALCULATED PROPERTIES

• Acid pKa: 12.068198
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.8951883
• LogD (pH = 7.4): 4.8951793
• Log P: 4.8951883
• Molar Refractivity: 85.5115 cm^3
• Polarizability: 31.584934 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.619

Product Information

• Purity: 95%