3-amino-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase ID: 247518
• Molecular Formular: C13H15F3N2O
• Molecular Mass: 272.2662096
• Monoisotopic Mass: 272.11364777
• SMILES: N1(C(=O)C(N)CCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1C(N)CCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O/c14-13(15,16)10-4-1-3-9(7-10)8-18-6-2-5-11(17)12(18)19/h1,3-4,7,11H,2,5-6,8,17H2
• InChIKey: JCGKFZHZUXCJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19099561
• PubChem SID: 164303428
• PubChem CID: 64236451

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.96553814
• LogD (pH = 7.4): 0.6476382
• Log P: 1.7130094
• Molar Refractivity: 65.4916 cm^3
• Polarizability: 24.480682 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%