N-(2,2,2-trichloro-1-phenylethyl)benzamide

• ChemBase ID: 80311
• Molecular Formular: C15H12Cl3NO
• Molecular Mass: 328.62088
• Monoisotopic Mass: 326.99844705
• SMILES: N(C(=O)c1ccccc1)C(c1ccccc1)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(c1ccccc1)NC(C(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C15H12Cl3NO/c16-15(17,18)13(11-7-3-1-4-8-11)19-14(20)12-9-5-2-6-10-12/h1-10,13H,(H,19,20)
• InChIKey: HLHWLASXUWHLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,2-trichloro-1-phenylethyl)benzamide
• IUPAC Traditional name: N-(2,2,2-trichloro-1-phenylethyl)benzamide
• Synonyms: N1-(2,2,2-trichloro-1-phenylethyl)benzamide

Database IDs

• MDL Number: MFCD00761869
• PubChem SID: 162067431
• PubChem CID: 285785

CALCULATED PROPERTIES

• Acid pKa: 15.008971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.406958
• LogD (pH = 7.4): 4.4069586
• Log P: 4.4069586
• Molar Refractivity: 84.2704 cm^3
• Polarizability: 31.971474 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true