2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one

C18H8F26N2O2 — CID 3089624

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F26N2O2/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5(47)45-1-2-46(4-3-45)6(48)8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H2
InChIKeyJRTJKWBOJBRAKC-UHFFFAOYSA-N
MW778.22 g/mol
LogP7.13
Rot. Bonds10

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one (PubChem CID 3089624) has the molecular formula C18H8F26N2O2 and a molecular weight of 778.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one
PubChem CID3089624
Molecular FormulaC18H8F26N2O2
Molecular Weight778.22 g/mol
Exact Mass778.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H8F26N2O2/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5(47)45-1-2-46(4-3-45)6(48)8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H2
InChIKeyJRTJKWBOJBRAKC-UHFFFAOYSA-N
XLogP7.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.22
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one (CID 3089624) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one?
The InChIKey is JRTJKWBOJBRAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8F26N2O2/c19-7(20,9(23,24)11(27,28)13(31,32)15(35,36)17(39,40)41)5(47)45-1-2-46(4-3-45)6(48)8(21,22)10(25,26)12(29,30)14(33,34)16(37,38)18(42,43)44/h1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one has a molecular weight of 778.22 g/mol, XLogP of 7.13, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoyl)piperazin-1-yl]heptan-1-one is sourced from PubChem (CID 3089624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).