1-(2,2-difluoroethyl)-2-ethylpiperazine

• ChemBase ID: 245257
• Molecular Formular: C8H16F2N2
• Molecular Mass: 178.2228464
• Monoisotopic Mass: 178.12815496
• SMILES: N1(CC(F)F)C(CNCC1)CC
• Canonical SMILES: CCC1CNCCN1CC(F)F
• InChI: InChI=1S/C8H16F2N2/c1-2-7-5-11-3-4-12(7)6-8(9)10/h7-8,11H,2-6H2,1H3
• InChIKey: MMVYAFZHVLPBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-difluoroethyl)-2-ethylpiperazine
• IUPAC Traditional name: 1-(2,2-difluoroethyl)-2-ethylpiperazine
• Synonyms: 1-(2,2-difluoroethyl)-2-ethylpiperazine

Database IDs

• MDL Number: MFCD18845703
• PubChem SID: 164301167
• PubChem CID: 63600944

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0857115
• LogD (pH = 7.4): -0.86617464
• Log P: 1.0596743
• Molar Refractivity: 44.2467 cm^3
• Polarizability: 17.24284 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%