4-(aminomethyl)-1-(4-fluorophenyl)pyrrolidin-2-one

• ChemBase ID: 116422
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: N1(C(=O)CC(C1)CN)c1ccc(cc1)F
• Canonical SMILES: NCC1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C11H13FN2O/c12-9-1-3-10(4-2-9)14-7-8(6-13)5-11(14)15/h1-4,8H,5-7,13H2
• InChIKey: CCSZZNDKFJGOFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1-(4-fluorophenyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-1-(4-fluorophenyl)pyrrolidin-2-one
• Synonyms: 4-(Aminomethyl)-1-(4-fluorophenyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD09743244
• PubChem SID: 162101527
• PubChem CID: 44116785

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7007973
• LogD (pH = 7.4): -1.9761312
• Log P: 0.30769628
• Molar Refractivity: 55.1076 cm^3
• Polarizability: 21.202929 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.622

Product Information

• Purity: 95+%
• Salt Data: HCl