N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methylacetamide

• ChemBase ID: 260662
• Molecular Formular: C8H9BrClNOS
• Molecular Mass: 282.58516
• Monoisotopic Mass: 280.92767459
• SMILES: c1(cc(cs1)Br)CN(C(=O)CCl)C
• Canonical SMILES: CN(C(=O)CCl)Cc1cc(cs1)Br
• InChI: InChI=1S/C8H9BrClNOS/c1-11(8(12)3-10)4-7-2-6(9)5-13-7/h2,5H,3-4H2,1H3
• InChIKey: YRIFBTFJOFKIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798925
• PubChem SID: 164316572
• PubChem CID: 51889861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3605146
• LogD (pH = 7.4): 2.3605146
• Log P: 2.3605146
• Molar Refractivity: 58.1378 cm^3
• Polarizability: 22.430738 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.13

Product Information

• Purity: 95%