N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 251471
• Molecular Formular: C10H11BrClNOS
• Molecular Mass: 308.62244
• Monoisotopic Mass: 306.94332466
• SMILES: s1c(ccc1CN(C(=O)CCl)CC=C)Br
• Canonical SMILES: ClCC(=O)N(CC=C)Cc1ccc(s1)Br
• InChI: InChI=1S/C10H11BrClNOS/c1-2-5-13(10(14)6-12)7-8-3-4-9(11)15-8/h2-4H,1,5-7H2
• InChIKey: MUZSJNLYEDOYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: N-[(5-bromothiophen-2-yl)methyl]-2-chloro-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-N-[(5-bromothien-2-yl)methyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD08444105
• PubChem SID: 164307381
• PubChem CID: 9291147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2577605
• LogD (pH = 7.4): 3.2577605
• Log P: 3.2577605
• Molar Refractivity: 66.4604 cm^3
• Polarizability: 25.809818 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Product Information

• Purity: 95%