bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate

C18H20F16N2O4 — CID 58798261

IUPACbis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate
SMILESCN(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H20F16N2O4/c1-36(2)4-3-35-8(10(38)40-7-14(25,26)18(33,34)16(29,30)12(21)22)5-9(37)39-6-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,3-7H2,1-2H3
InChIKeyRFLFCFGJBIXKGS-UHFFFAOYSA-N
MW632.34 g/mol
LogP4.32
Rot. Bonds17

About bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate

bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate (PubChem CID 58798261) has the molecular formula C18H20F16N2O4 and a molecular weight of 632.34 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate
PubChem CID58798261
Molecular FormulaC18H20F16N2O4
Molecular Weight632.34 g/mol
Exact Mass632.12
IUPAC Namebis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate
SMILESCN(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C18H20F16N2O4/c1-36(2)4-3-35-8(10(38)40-7-14(25,26)18(33,34)16(29,30)12(21)22)5-9(37)39-6-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,3-7H2,1-2H3
InChIKeyRFLFCFGJBIXKGS-UHFFFAOYSA-N
XLogP4.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The IUPAC name of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate (CID 58798261) is bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The canonical SMILES for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate is CN(C)CCNC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
The InChIKey is RFLFCFGJBIXKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F16N2O4/c1-36(2)4-3-35-8(10(38)40-7-14(25,26)18(33,34)16(29,30)12(21)22)5-9(37)39-6-13(23,24)17(31,32)15(27,28)11(19)20/h8,11-12,35H,3-7H2,1-2H3.
What are the key properties of bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate?
bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate has a molecular weight of 632.34 g/mol, XLogP of 4.32, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,5,5-octafluoropentyl) 2-[2-(dimethylamino)ethylamino]butanedioate is sourced from PubChem (CID 58798261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).