1-[2-amino-4-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one

• ChemBase ID: 96814
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: N1(c2ccc(cc2N)C(F)(F)F)CC(C1=O)(C)C
• Canonical SMILES: O=C1N(CC1(C)C)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O/c1-11(2)6-17(10(11)18)9-4-3-7(5-8(9)16)12(13,14)15/h3-5H,6,16H2,1-2H3
• InChIKey: LPHUOQNFOYBVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-4-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
• IUPAC Traditional name: 1-[2-amino-4-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one
• Synonyms: 1-[2-Amino-4-(trifluoromethyl)phenyl]-3,3-dimethylazetidin-2-one

Database IDs

• MDL Number: MFCD09907668
• PubChem SID: 162083460
• PubChem CID: 16086098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1610012
• LogD (pH = 7.4): 2.1612835
• Log P: 2.161287
• Molar Refractivity: 61.9268 cm^3
• Polarizability: 22.313545 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant