2-methyl-1-(2,2,2-trifluoroethyl)piperazine hydrochloride

• ChemBase ID: 244774
• Molecular Formular: C7H14ClF3N2
• Molecular Mass: 218.6476696
• Monoisotopic Mass: 218.0797608
• SMILES: N1(CC(F)(F)F)C(CNCC1)C.Cl
• Canonical SMILES: CC1CNCCN1CC(F)(F)F.Cl
• InChI: InChI=1S/C7H13F3N2.ClH/c1-6-4-11-2-3-12(6)5-7(8,9)10;/h6,11H,2-5H2,1H3;1H
• InChIKey: XJXLJUVZIQQEJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(2,2,2-trifluoroethyl)piperazine hydrochloride
• IUPAC Traditional name: 2-methyl-1-(2,2,2-trifluoroethyl)piperazine hydrochloride
• Synonyms: 2-methyl-1-(2,2,2-trifluoroethyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD22741243
• PubChem SID: 164300684
• PubChem CID: 71757579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.118502
• LogD (pH = 7.4): -0.8981795
• Log P: 1.0259124
• Molar Refractivity: 40.6124 cm^3
• Polarizability: 15.298179 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.904

Product Information

• Purity: 95%