N-(2-bromoethyl)-2,4-dichlorobenzamide

• ChemBase ID: 79386
• Molecular Formular: C9H8BrCl2NO
• Molecular Mass: 296.97592
• Monoisotopic Mass: 294.91663124
• SMILES: O=C(c1ccc(cc1Cl)Cl)NCCBr
• Canonical SMILES: BrCCNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H8BrCl2NO/c10-3-4-13-9(14)7-2-1-6(11)5-8(7)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: YBAVHWSYOSMTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromoethyl)-2,4-dichlorobenzamide
• IUPAC Traditional name: N-(2-bromoethyl)-2,4-dichlorobenzamide
• Synonyms: N1-(2-bromoethyl)-2,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD01313722
• PubChem SID: 162044149
• PubChem CID: 2775032

CALCULATED PROPERTIES

• Acid pKa: 13.399856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1056366
• LogD (pH = 7.4): 3.1056364
• Log P: 3.1056366
• Molar Refractivity: 61.9695 cm^3
• Polarizability: 23.54804 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true