2-chloro-N-(3,5-di-tert-butylphenyl)acetamide

• ChemBase ID: 84464
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C16H24ClNO/c1-15(2,3)11-7-12(16(4,5)6)9-13(8-11)18-14(19)10-17/h7-9H,10H2,1-6H3,(H,18,19)
• InChIKey: QNZGCCXVITZXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-di-tert-butylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3,5-di-tert-butylphenyl)acetamide
• Synonyms: 2-chloro-N-[3,5-di(tert-butyl)phenyl]acetamide; 2-chloro-N-(3,5-di-tert-butylphenyl)acetamide

Database IDs

• MDL Number: MFCD02089969
• PubChem SID: 162071580
• PubChem CID: 2782112

CALCULATED PROPERTIES

• Acid pKa: 13.451144
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.838413
• LogD (pH = 7.4): 4.8384123
• Log P: 4.838413
• Molar Refractivity: 83.006 cm^3
• Polarizability: 31.596804 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.734

Product Information

• Purity: 95+%