2-chloro-N-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase ID: 252230
• Molecular Formular: C10H8Cl2F3NO
• Molecular Mass: 286.0778296
• Monoisotopic Mass: 284.9935039
• SMILES: N(C(=O)CCl)(CC(F)(F)F)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)N(c1ccc(cc1)Cl)CC(F)(F)F
• InChI: InChI=1S/C10H8Cl2F3NO/c11-5-9(17)16(6-10(13,14)15)8-3-1-7(12)2-4-8/h1-4H,5-6H2
• InChIKey: HXRDBAJBPQQYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide
• Synonyms: 2-chloro-N-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)acetamide

Database IDs

• MDL Number: MFCD08245279
• PubChem SID: 164308140
• PubChem CID: 9361765

CALCULATED PROPERTIES

• Acid pKa: 16.727133
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.171507
• LogD (pH = 7.4): 3.171507
• Log P: 3.171507
• Molar Refractivity: 59.045 cm^3
• Polarizability: 22.177986 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.861

Product Information

• Purity: 95%