1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride

• ChemBase ID: 116656
• Molecular Formular: C11H9ClFNO2
• Molecular Mass: 241.6460632
• Monoisotopic Mass: 241.03058443
• SMILES: N1(C(=O)CC(C1)C(=O)Cl)c1cc(F)ccc1
• Canonical SMILES: ClC(=O)C1CC(=O)N(C1)c1cccc(c1)F
• InChI: InChI=1S/C11H9ClFNO2/c12-11(16)7-4-10(15)14(6-7)9-3-1-2-8(13)5-9/h1-3,5,7H,4,6H2
• InChIKey: OTOXDWLCODITIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl chloride
• Synonyms: 1-(3-Fluorophenyl)-5-oxo-3-pyrrolidinecarbonyl chloride

Database IDs

• MDL Number: MFCD16630845
• PubChem SID: 162102187
• PubChem CID: 45496496

CALCULATED PROPERTIES

• Acid pKa: 16.535007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3567088
• LogD (pH = 7.4): 1.3567088
• Log P: 1.3567088
• Molar Refractivity: 57.093 cm^3
• Polarizability: 21.736675 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.544

Product Information

• Purity: 95+%