1-(2-bromo-5-fluorobenzoyl)pyrrolidine

• ChemBase ID: 99942
• Molecular Formular: C11H11BrFNO
• Molecular Mass: 272.1135432
• Monoisotopic Mass: 271.0008042
• SMILES: N1(CCCC1)C(=O)c1c(ccc(c1)F)Br
• Canonical SMILES: O=C(c1cc(F)ccc1Br)N1CCCC1
• InChI: InChI=1S/C11H11BrFNO/c12-10-4-3-8(13)7-9(10)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2
• InChIKey: VLSARSUANLDDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-5-fluorobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(2-bromo-5-fluorobenzoyl)pyrrolidine
• Synonyms: (2-Bromo-5-fluorophenyl)(pyrrolidin-1-yl)methanone; 1-(2-Bromo-5-fluorobenzoyl)pyrrolidine

Database IDs

• MDL Number: MFCD09800909
• PubChem SID: 162086188
• PubChem CID: 24709222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.58849
• LogD (pH = 7.4): 2.5884902
• Log P: 2.5884902
• Molar Refractivity: 60.31 cm^3
• Polarizability: 22.413624 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant