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

C14H21F9N2O — CID 130418401

IUPAC1-methyl-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(C)CC1
InChIInChI=1S/C14H21F9N2O/c1-8(12(17,18)10(15)14(21,22)23)26-9(2)13(19,20)11(16)25-6-4-24(3)5-7-25/h8-11H,4-7H2,1-3H3
InChIKeyQDUOGOBSXLSYDB-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.49
Rot. Bonds7

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

1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine (PubChem CID 130418401) has the molecular formula C14H21F9N2O and a molecular weight of 404.32 g/mol. Its IUPAC name is 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine
PubChem CID130418401
Molecular FormulaC14H21F9N2O
Molecular Weight404.32 g/mol
Exact Mass404.15
IUPAC Name1-methyl-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(C)CC1
InChIInChI=1S/C14H21F9N2O/c1-8(12(17,18)10(15)14(21,22)23)26-9(2)13(19,20)11(16)25-6-4-24(3)5-7-25/h8-11H,4-7H2,1-3H3
InChIKeyQDUOGOBSXLSYDB-UHFFFAOYSA-N
XLogP3.49
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The IUPAC name of 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine (CID 130418401) is 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine.
What is the SMILES notation for 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The canonical SMILES for 1-methyl-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(C)CC1.
What is the InChIKey of 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
The InChIKey is QDUOGOBSXLSYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F9N2O/c1-8(12(17,18)10(15)14(21,22)23)26-9(2)13(19,20)11(16)25-6-4-24(3)5-7-25/h8-11H,4-7H2,1-3H3.
What are the key properties of 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine?
1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine has a molecular weight of 404.32 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1,2,2-trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]piperazine is sourced from PubChem (CID 130418401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).