1-methylpiperazin-2-one; trifluoroacetic acid

• ChemBase ID: 38157
• Molecular Formular: C7H11F3N2O3
• Molecular Mass: 228.1690496
• Monoisotopic Mass: 228.07217688
• SMILES: C1CNCC(=O)N1C.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1CNCCN1C
• InChI: InChI=1S/C5H10N2O.C2HF3O2/c1-7-3-2-6-4-5(7)8;3-2(4,5)1(6)7/h6H,2-4H2,1H3;(H,6,7)
• InChIKey: IGKQGGBDLSXHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperazin-2-one; trifluoroacetic acid
• IUPAC Traditional name: 1-methylpiperazin-2-one; trifluoroacetic acid
• Synonyms: 1-Methylpiperazin-2-one trifluoroacetate

Database IDs

• CAS Number: 194350-88-4
• MDL Number: MFCD12028459
• PubChem SID: 161001464
• PubChem CID: 46737077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8026
• LogD (pH = 7.4): -1.4073303
• Log P: -1.2460105
• Molar Refractivity: 30.4246 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false