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

• ChemBase ID: 273542
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: N1(C(=O)C(CC1)N)CC(F)(F)F
• Canonical SMILES: NC1CCN(C1=O)CC(F)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)3-11-2-1-4(10)5(11)12/h4H,1-3,10H2
• InChIKey: TWVHINYORFLENM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14689551
• PubChem SID: 164329452
• PubChem CID: 54592868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1093807
• LogD (pH = 7.4): -1.4839833
• Log P: -0.4515787
• Molar Refractivity: 35.7108 cm^3
• Polarizability: 13.401365 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.407

Product Information

• Purity: 95%