1-{2-amino-2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidin-2-one

• ChemBase ID: 258256
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: N1(C(=O)CCC1)CC(c1cc(C(F)(F)F)ccc1)N
• Canonical SMILES: O=C1CCCN1CC(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C13H15F3N2O/c14-13(15,16)10-4-1-3-9(7-10)11(17)8-18-6-2-5-12(18)19/h1,3-4,7,11H,2,5-6,8,17H2
• InChIKey: AXWKFQILPWQMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{2-amino-2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidin-2-one
• Synonyms: 1-{2-amino-2-[3-(trifluoromethyl)phenyl]ethyl}pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09730835
• PubChem SID: 164314166
• PubChem CID: 16784107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2608563
• LogD (pH = 7.4): 0.27790707
• Log P: 1.5091716
• Molar Refractivity: 65.3609 cm^3
• Polarizability: 24.480194 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%