2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

C12H11F13N2O — CID 5210023

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H11F13N2O/c1-26-2-4-27(5-3-26)6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3
InChIKeyNALAEANMNNNTHF-UHFFFAOYSA-N
MW446.21 g/mol
LogP3.50
Rot. Bonds5

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one (PubChem CID 5210023) has the molecular formula C12H11F13N2O and a molecular weight of 446.21 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
PubChem CID5210023
Molecular FormulaC12H11F13N2O
Molecular Weight446.21 g/mol
Exact Mass446.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one
SMILESCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H11F13N2O/c1-26-2-4-27(5-3-26)6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3
InChIKeyNALAEANMNNNTHF-UHFFFAOYSA-N
XLogP3.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-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-methylpiperazin-1-yl)heptan-1-one (CID 5210023) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)heptan-1-one is CN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
The InChIKey is NALAEANMNNNTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F13N2O/c1-26-2-4-27(5-3-26)6(28)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-(4-methylpiperazin-1-yl)heptan-1-one has a molecular weight of 446.21 g/mol, XLogP of 3.50, 5 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-methylpiperazin-1-yl)heptan-1-one is sourced from PubChem (CID 5210023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).