4-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 277364
• Molecular Formular: C6H10ClF3N2O
• Molecular Mass: 218.6046096
• Monoisotopic Mass: 218.04337529
• SMILES: N1(C(=O)CC(C1)N)CC(F)(F)F.Cl
• Canonical SMILES: NC1CN(C(=O)C1)CC(F)(F)F.Cl
• InChI: InChI=1S/C6H9F3N2O.ClH/c7-6(8,9)3-11-2-4(10)1-5(11)12;/h4H,1-3,10H2;1H
• InChIKey: ULIXZGAWPXUKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one hydrochloride
• Synonyms: 4-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD19982365
• PubChem SID: 164333274
• PubChem CID: 53532666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3797035
• LogD (pH = 7.4): -2.2329504
• Log P: -0.42671493
• Molar Refractivity: 35.4697 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): 0.255

Product Information

• Purity: 95%