3-hydroxy-3-(trifluoromethyl)piperazin-2-one

• ChemBase ID: 244075
• Molecular Formular: C5H7F3N2O2
• Molecular Mass: 184.1164896
• Monoisotopic Mass: 184.04596213
• SMILES: C1(C(F)(F)F)(C(=O)NCCN1)O
• Canonical SMILES: FC(C1(O)NCCNC1=O)(F)F
• InChI: InChI=1S/C5H7F3N2O2/c6-5(7,8)4(12)3(11)9-1-2-10-4/h10,12H,1-2H2,(H,9,11)
• InChIKey: QCMGTMICABTCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-(trifluoromethyl)piperazin-2-one
• IUPAC Traditional name: 3-hydroxy-3-(trifluoromethyl)piperazin-2-one
• Synonyms: 3-hydroxy-3-(trifluoromethyl)piperazin-2-one

Database IDs

• MDL Number: MFCD06660751
• PubChem SID: 164299985
• PubChem CID: 4961757

CALCULATED PROPERTIES

• Acid pKa: 7.545218
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.34374323
• LogD (pH = 7.4): -0.5511882
• Log P: -0.34012896
• Molar Refractivity: 32.2657 cm^3
• Polarizability: 12.406482 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.053

Product Information

• Purity: 95%