1-(4-fluorobenzoyl)pyrrolidine

• ChemBase ID: 299461
• Molecular Formular: C11H12FNO
• Molecular Mass: 193.2174832
• Monoisotopic Mass: 193.09029223
• SMILES: c1cc(ccc1C(=O)N1CCCC1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C11H12FNO/c12-10-5-3-9(4-6-10)11(14)13-7-1-2-8-13/h3-6H,1-2,7-8H2
• InChIKey: YAUUECFHRSHLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorobenzoyl)pyrrolidine
• IUPAC Traditional name: 1-(4-fluorobenzoyl)pyrrolidine
• Synonyms: 1-(4-Fluorobenzoyl)pyrrolidine

Database IDs

• CAS Number: 349644-07-1
• MDL Number: MFCD00465428
• PubChem SID: 180684992
• PubChem CID: 966739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8197376
• LogD (pH = 7.4): 1.8197377
• Log P: 1.8197377
• Molar Refractivity: 52.6872 cm^3
• Polarizability: 19.47461 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%