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

• ChemBase ID: 281194
• Molecular Formular: C6H9F3N2O
• Molecular Mass: 182.1436696
• Monoisotopic Mass: 182.06669758
• SMILES: N1C(=O)C(CCC1C(F)(F)F)N
• Canonical SMILES: O=C1NC(CCC1N)C(F)(F)F
• InChI: InChI=1S/C6H9F3N2O/c7-6(8,9)4-2-1-3(10)5(12)11-4/h3-4H,1-2,10H2,(H,11,12)
• InChIKey: VJRHPNDTTZGATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099915
• PubChem SID: 180666725
• PubChem CID: 43810944

CALCULATED PROPERTIES

• Acid pKa: 7.1340775
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4076166
• LogD (pH = 7.4): -1.0391935
• Log P: -0.9141934
• Molar Refractivity: 35.1289 cm^3
• Polarizability: 13.4014435 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.396

Product Information

• Purity: 95%