1-(4-fluorophenyl)pyrrolidin-3-one

• ChemBase ID: 143920
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1cc(ccc1N1CCC(=O)C1)F
• Canonical SMILES: O=C1CCN(C1)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO/c11-8-1-3-9(4-2-8)12-6-5-10(13)7-12/h1-4H,5-7H2
• InChIKey: AJNISUOPOAVWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)pyrrolidin-3-one
• IUPAC Traditional name: 1-(4-fluorophenyl)pyrrolidin-3-one
• Synonyms: 1-(4-Fluorophenyl)pyrrolidin-3-one; 1-(4-fluorophenyl)pyrrolidin-3-one

Database IDs

• CAS Number: 536742-69-5
• MDL Number: MFCD09055337
• PubChem SID: 162238137
• PubChem CID: 23052703

CALCULATED PROPERTIES

• Acid pKa: 18.360178
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.969942
• LogD (pH = 7.4): 1.9699422
• Log P: 1.9699422
• Molar Refractivity: 48.479 cm^3
• Polarizability: 17.857676 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H10FNO

DETAILS

Sigma Aldrich - CBR00490

Other Notes
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