1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

• ChemBase ID: 263290
• Molecular Formular: C9H17F3N2O
• Molecular Mass: 226.2392896
• Monoisotopic Mass: 226.12929783
• SMILES: C(F)(F)(F)COCCCN1CCNCC1
• Canonical SMILES: FC(COCCCN1CCNCC1)(F)F
• InChI: InChI=1S/C9H17F3N2O/c10-9(11,12)8-15-7-1-4-14-5-2-13-3-6-14/h13H,1-8H2
• InChIKey: ILEHMOSNWBSNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
• IUPAC Traditional name: 1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine
• Synonyms: 1-[3-(2,2,2-trifluoroethoxy)propyl]piperazine

Database IDs

• MDL Number: MFCD13196031
• PubChem SID: 164319200
• PubChem CID: 45792290

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.730806
• LogD (pH = 7.4): -1.374384
• Log P: 0.62232155
• Molar Refractivity: 52.1025 cm^3
• Polarizability: 19.675718 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%