3-(methylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

• ChemBase ID: 273764
• Molecular Formular: C7H11F3N2O
• Molecular Mass: 196.1702496
• Monoisotopic Mass: 196.08234764
• SMILES: N1(C(=O)C(CC1)NC)CC(F)(F)F
• Canonical SMILES: CNC1CCN(C1=O)CC(F)(F)F
• InChI: InChI=1S/C7H11F3N2O/c1-11-5-2-3-12(6(5)13)4-7(8,9)10/h5,11H,2-4H2,1H3
• InChIKey: LBAHDDQZOVYEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(methylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
• Synonyms: 3-(methylamino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD14689550
• PubChem SID: 164329674
• PubChem CID: 54592921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0278049
• LogD (pH = 7.4): -1.5150292
• Log P: -0.018998325
• Molar Refractivity: 40.4854 cm^3
• Polarizability: 15.170316 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%