1-(1,1,1-trifluoropropan-2-yl)piperazine

• ChemBase ID: 285233
• Molecular Formular: C7H13F3N2
• Molecular Mass: 182.1867296
• Monoisotopic Mass: 182.10308309
• SMILES: C(C(N1CCNCC1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C7H13F3N2/c1-6(7(8,9)10)12-4-2-11-3-5-12/h6,11H,2-5H2,1H3
• InChIKey: WCRXTGORRIAFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1,1-trifluoropropan-2-yl)piperazine
• IUPAC Traditional name: 1-(1,1,1-trifluoropropan-2-yl)piperazine
• Synonyms: 1-(1,1,1-trifluoropropan-2-yl)piperazine

Database IDs

• MDL Number: MFCD22056463
• PubChem SID: 180670764
• PubChem CID: 73994670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0895152
• LogD (pH = 7.4): -0.7771032
• Log P: 1.0259124
• Molar Refractivity: 40.6124 cm^3
• Polarizability: 15.298262 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%