1-cyclohexylpiperazin-2-one; trifluoroacetic acid

• ChemBase ID: 144142
• Molecular Formular: C12H19F3N2O3
• Molecular Mass: 296.2860696
• Monoisotopic Mass: 296.13477714
• SMILES: C1CCC(CC1)N1CCNCC1=O.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C1CNCCN1C1CCCCC1
• InChI: InChI=1S/C10H18N2O.C2HF3O2/c13-10-8-11-6-7-12(10)9-4-2-1-3-5-9;3-2(4,5)1(6)7/h9,11H,1-8H2;(H,6,7)
• InChIKey: HNJUYEPXNUKGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylpiperazin-2-one; trifluoroacetic acid
• IUPAC Traditional name: 1-cyclohexylpiperazin-2-one; trifluoroacetic acid
• Synonyms: 1-Cyclohexylpiperazin-2-one trifluoroacetate

Database IDs

• MDL Number: MFCD13193774
• PubChem SID: 162238359
• PubChem CID: 53398839

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0015309
• LogD (pH = 7.4): 0.39252493
• Log P: 0.55325997
• Molar Refractivity: 51.4388 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H19F3N2O3

DETAILS

Sigma Aldrich - CBR00725

Other Notes
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