3-amino-1-methyl-6-(trifluoromethyl)piperidin-2-one

• ChemBase ID: 281195
• Molecular Formular: C7H11F3N2O
• Molecular Mass: 196.1702496
• Monoisotopic Mass: 196.08234764
• SMILES: N1(C(=O)C(CCC1C(F)(F)F)N)C
• Canonical SMILES: O=C1C(N)CCC(N1C)C(F)(F)F
• InChI: InChI=1S/C7H11F3N2O/c1-12-5(7(8,9)10)3-2-4(11)6(12)13/h4-5H,2-3,11H2,1H3
• InChIKey: GABTVEZQCODMOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-6-(trifluoromethyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-methyl-6-(trifluoromethyl)piperidin-2-one
• Synonyms: 3-amino-1-methyl-6-(trifluoromethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD11099916
• PubChem SID: 180666726
• PubChem CID: 43810945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.552833
• LogD (pH = 7.4): -0.9395548
• Log P: 0.12555102
• Molar Refractivity: 40.0256 cm^3
• Polarizability: 15.170399 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.276

Product Information

• Purity: 95%