1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine

C13H17F11N2O — CID 130418448

IUPAC1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine
SMILESCN1CCN(C(F)C(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H17F11N2O/c1-25-2-4-26(5-3-25)9(15)10(16,13(22,23)24)6-27-7-11(17,18)8(14)12(19,20)21/h8-9H,2-7H2,1H3
InChIKeyQSLXEINTPFVLSO-UHFFFAOYSA-N
MW426.27 g/mol
LogP3.35
Rot. Bonds7

About 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine

1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine (PubChem CID 130418448) has the molecular formula C13H17F11N2O and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine
PubChem CID130418448
Molecular FormulaC13H17F11N2O
Molecular Weight426.27 g/mol
Exact Mass426.12
IUPAC Name1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine
SMILESCN1CCN(C(F)C(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F)CC1
InChIInChI=1S/C13H17F11N2O/c1-25-2-4-26(5-3-25)9(15)10(16,13(22,23)24)6-27-7-11(17,18)8(14)12(19,20)21/h8-9H,2-7H2,1H3
InChIKeyQSLXEINTPFVLSO-UHFFFAOYSA-N
XLogP3.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 53.35
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-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine?
The IUPAC name of 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine (CID 130418448) is 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine.
What is the SMILES notation for 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine?
The canonical SMILES for 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine is CN1CCN(C(F)C(F)(COCC(F)(F)C(F)C(F)(F)F)C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine?
The InChIKey is QSLXEINTPFVLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F11N2O/c1-25-2-4-26(5-3-25)9(15)10(16,13(22,23)24)6-27-7-11(17,18)8(14)12(19,20)21/h8-9H,2-7H2,1H3.
What are the key properties of 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine?
1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine has a molecular weight of 426.27 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1,2,3,3,3-pentafluoro-2-(2,2,3,4,4,4-hexafluorobutoxymethyl)propyl]piperazine is sourced from PubChem (CID 130418448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).