N-[(4-bromothiophen-2-yl)methyl]-2-chloroacetamide

• ChemBase ID: 260680
• Molecular Formular: C7H7BrClNOS
• Molecular Mass: 268.55858
• Monoisotopic Mass: 266.91202453
• SMILES: c1c(scc1Br)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1cc(cs1)Br
• InChI: InChI=1S/C7H7BrClNOS/c8-5-1-6(12-4-5)3-10-7(11)2-9/h1,4H,2-3H2,(H,10,11)
• InChIKey: XPFDDGKYJPRDAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromothiophen-2-yl)methyl]-2-chloroacetamide
• IUPAC Traditional name: N-[(4-bromothiophen-2-yl)methyl]-2-chloroacetamide
• Synonyms: N-[(4-bromothiophen-2-yl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD18380588
• PubChem SID: 164316590
• PubChem CID: 50988901

CALCULATED PROPERTIES

• Acid pKa: 10.752616
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1368365
• LogD (pH = 7.4): 2.136668
• Log P: 2.1368387
• Molar Refractivity: 53.2411 cm^3
• Polarizability: 20.63831 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.114

Product Information

• Purity: 95%