1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine

C13H18F10N2O — CID 137474645

IUPAC1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCN(F)CC1
InChIInChI=1S/C13H18F10N2O/c1-7(11(16,17)9(14)13(20,21)22)26-8(2)12(18,19)10(15)24-3-5-25(23)6-4-24/h7-10H,3-6H2,1-2H3
InChIKeyZBJMATCBWDXUJE-UHFFFAOYSA-N
MW408.28 g/mol
LogP3.75
Rot. Bonds7

About 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine

1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine (PubChem CID 137474645) has the molecular formula C13H18F10N2O and a molecular weight of 408.28 g/mol. Its IUPAC name is 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine.

Molecular Properties

Compound Name1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
PubChem CID137474645
Molecular FormulaC13H18F10N2O
Molecular Weight408.28 g/mol
Exact Mass408.13
IUPAC Name1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
SMILESCC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCN(F)CC1
InChIInChI=1S/C13H18F10N2O/c1-7(11(16,17)9(14)13(20,21)22)26-8(2)12(18,19)10(15)24-3-5-25(23)6-4-24/h7-10H,3-6H2,1-2H3
InChIKeyZBJMATCBWDXUJE-UHFFFAOYSA-N
XLogP3.75
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The IUPAC name of 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine (CID 137474645) is 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine.
What is the SMILES notation for 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The canonical SMILES for 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine is CC(OC(C)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)N1CCN(F)CC1.
What is the InChIKey of 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The InChIKey is ZBJMATCBWDXUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F10N2O/c1-7(11(16,17)9(14)13(20,21)22)26-8(2)12(18,19)10(15)24-3-5-25(23)6-4-24/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine has a molecular weight of 408.28 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine is sourced from PubChem (CID 137474645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).