2-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 229269
• Molecular Formular: C9H6Cl2F3NO
• Molecular Mass: 272.0512496
• Monoisotopic Mass: 270.97785384
• SMILES: c1(C(F)(F)F)c(NC(=O)CCl)ccc(c1)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C9H6Cl2F3NO/c10-4-8(16)15-7-2-1-5(11)3-6(7)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: RPDZCNJWMLIHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147356
• PubChem SID: 164285179
• PubChem CID: 2387240

CALCULATED PROPERTIES

• Acid pKa: 12.279225
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2301931
• LogD (pH = 7.4): 3.2301877
• Log P: 3.2301931
• Molar Refractivity: 56.4527 cm^3
• Polarizability: 20.384865 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%