1-(cyclohex-3-en-1-ylmethyl)piperazine; trifluoroacetic acid

• ChemBase ID: 11598
• Molecular Formular: C13H21F3N2O2
• Molecular Mass: 294.3132496
• Monoisotopic Mass: 294.15551258
• SMILES: N1(CC2CC=CCC2)CCNCC1.O=C(O)C(F)(F)F
• Canonical SMILES: N1CCN(CC1)CC1CCC=CC1.OC(=O)C(F)(F)F
• InChI: InChI=1S/C11H20N2.C2HF3O2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;3-2(4,5)1(6)7/h1-2,11-12H,3-10H2;(H,6,7)
• InChIKey: USLGPXVCHBYELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)piperazine; trifluoroacetic acid
• Synonyms: 1-Cyclohex-3-enylmethyl-piperazine trifluoroacetate

Database IDs

• CAS Number: 436099-82-0
• MDL Number: MFCD06800453
• PubChem SID: 160974905
• PubChem CID: 16192650

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.016437
• LogD (pH = 7.4): -1.1253881
• Log P: 1.4066027
• Molar Refractivity: 57.6051 cm^3
• Polarizability: 22.376684 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false