3-amino-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

• ChemBase ID: 275826
• Molecular Formular: C11H12F2N2O2
• Molecular Mass: 242.2219864
• Monoisotopic Mass: 242.08668407
• SMILES: N1(C(=O)C(CC1)N)c1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1N1CCC(C1=O)N)F
• InChI: InChI=1S/C11H12F2N2O2/c12-11(13)17-9-4-2-1-3-8(9)15-6-5-7(14)10(15)16/h1-4,7,11H,5-6,14H2
• InChIKey: XCEKZXIOKJIYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: 3-amino-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
• Synonyms: 3-amino-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD16203076
• PubChem SID: 164331736
• PubChem CID: 54593879

CALCULATED PROPERTIES

• Acid pKa: 17.716213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5371156
• LogD (pH = 7.4): 0.13047504
• Log P: 1.0203705
• Molar Refractivity: 56.5104 cm^3
• Polarizability: 21.762796 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.421

Product Information

• Purity: 95%