2-(3-bromophenyl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 75796
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: N1(CCCC1)C(=O)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)CC(=O)N1CCCC1
• InChI: InChI=1S/C12H14BrNO/c13-11-5-3-4-10(8-11)9-12(15)14-6-1-2-7-14/h3-5,8H,1-2,6-7,9H2
• InChIKey: FAWHDSQLJDVROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-bromophenyl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(3-Bromophenyl)-1-(pyrrolidin-1-yl)ethan-1-one; 1-[(3-Bromophenyl)acetyl]pyrrolidine

Database IDs

• MDL Number: MFCD09800919
• PubChem SID: 162040714
• PubChem CID: 26370193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4259536
• LogD (pH = 7.4): 2.4259536
• Log P: 2.4259536
• Molar Refractivity: 64.145 cm^3
• Polarizability: 24.613503 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive