3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one

• ChemBase ID: 241525
• Molecular Formular: C7H11F3N2O
• Molecular Mass: 196.1702496
• Monoisotopic Mass: 196.08234764
• SMILES: N1(C(=O)C(N)CCC1)CC(F)(F)F
• Canonical SMILES: NC1CCCN(C1=O)CC(F)(F)F
• InChI: InChI=1S/C7H11F3N2O/c8-7(9,10)4-12-3-1-2-5(11)6(12)13/h5H,1-4,11H2
• InChIKey: OVZICQHZJDXMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one
• IUPAC Traditional name: 3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one
• Synonyms: 3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19679422
• PubChem SID: 164297435
• PubChem CID: 64238355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6128712
• LogD (pH = 7.4): -0.999762
• Log P: 0.065783955
• Molar Refractivity: 40.3554 cm^3
• Polarizability: 15.170316 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%