(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate

C11H15F8N2O5P — CID 118073228

IUPAC(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate
SMILESO=CN1CCN(OP(=O)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C11H15F8N2O5P/c12-8(13)10(16,17)5-24-27(23,25-6-11(18,19)9(14)15)26-21-3-1-20(7-22)2-4-21/h7-9H,1-6H2
InChIKeyUDIMWMDVUHFMBF-UHFFFAOYSA-N
MW438.21 g/mol
LogP2.63
Rot. Bonds11

About (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate

(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate (PubChem CID 118073228) has the molecular formula C11H15F8N2O5P and a molecular weight of 438.21 g/mol. Its IUPAC name is (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate.

Molecular Properties

Compound Name(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate
PubChem CID118073228
Molecular FormulaC11H15F8N2O5P
Molecular Weight438.21 g/mol
Exact Mass438.06
IUPAC Name(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate
SMILESO=CN1CCN(OP(=O)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F)CC1
InChIInChI=1S/C11H15F8N2O5P/c12-8(13)10(16,17)5-24-27(23,25-6-11(18,19)9(14)15)26-21-3-1-20(7-22)2-4-21/h7-9H,1-6H2
InChIKeyUDIMWMDVUHFMBF-UHFFFAOYSA-N
XLogP2.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate?
The IUPAC name of (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate (CID 118073228) is (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate.
What is the SMILES notation for (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate?
The canonical SMILES for (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate is O=CN1CCN(OP(=O)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F)CC1.
What is the InChIKey of (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate?
The InChIKey is UDIMWMDVUHFMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F8N2O5P/c12-8(13)10(16,17)5-24-27(23,25-6-11(18,19)9(14)15)26-21-3-1-20(7-22)2-4-21/h7-9H,1-6H2.
What are the key properties of (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate?
(4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate has a molecular weight of 438.21 g/mol, XLogP of 2.63, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylpiperazin-1-yl) bis(2,2,3,3-tetrafluoropropyl) phosphate is sourced from PubChem (CID 118073228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).