N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-ethylacetamide

• ChemBase ID: 245549
• Molecular Formular: C9H11BrClNOS
• Molecular Mass: 296.61174
• Monoisotopic Mass: 294.94332466
• SMILES: s1c(ccc1CN(C(=O)CCl)CC)Br
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(s1)Br
• InChI: InChI=1S/C9H11BrClNOS/c1-2-12(9(13)5-11)6-7-3-4-8(10)14-7/h3-4H,2,5-6H2,1H3
• InChIKey: NLZAEWWOYAJKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-ethylacetamide
• IUPAC Traditional name: N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-ethylacetamide
• Synonyms: N-[(5-bromothien-2-yl)methyl]-2-chloro-N-ethylacetamide

Database IDs

• MDL Number: MFCD06655301
• PubChem SID: 164301459
• PubChem CID: 4961850

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8833187
• LogD (pH = 7.4): 2.8833187
• Log P: 2.8833187
• Molar Refractivity: 62.0463 cm^3
• Polarizability: 24.26057 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.659

Product Information

• Purity: 95%