2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide

C12H12F13N3O — CID 3570239

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H12F13N3O/c1-27-2-4-28(5-3-27)26-6(29)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,29)
InChIKeyUHELTRDIRHQUFV-UHFFFAOYSA-N
MW461.22 g/mol
LogP3.00
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide

2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide (PubChem CID 3570239) has the molecular formula C12H12F13N3O and a molecular weight of 461.22 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
PubChem CID3570239
Molecular FormulaC12H12F13N3O
Molecular Weight461.22 g/mol
Exact Mass461.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C12H12F13N3O/c1-27-2-4-28(5-3-27)26-6(29)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,29)
InChIKeyUHELTRDIRHQUFV-UHFFFAOYSA-N
XLogP3.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-(4-methylpiperazin-1-yl)heptanamide with MolForge

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Related Compounds

N-(4-methylpiperazin-1-yl)heptanamide
CID 1743283
Diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium;ethane;iodide
CID 175060827
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
CID 3476029
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
CID 3668159
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
CID 4072252
2,2,3,3,4,4,5,5,5-nonafluoro-N-(4-methylpiperazin-1-yl)pentanamide
CID 4225683
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(4-methylpiperazin-1-yl)hexanediamide
CID 4578308
2,2,3,3,4,4,4-heptafluoro-N-(4-methylpiperazin-1-yl)butanamide
CID 4589977
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-(4-methylpiperazin-1-yl)heptanamide
CID 4613660
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(4-methylpiperazin-1-yl)cyclohexane-1-carboxamide
CID 19685730
6-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]hexanehydrazide
CID 64292864
Diethyl-methyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)azanium
CID 175060828

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide (CID 3570239) is 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide is CN1CCN(NC(=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-N-(4-methylpiperazin-1-yl)heptanamide?
The InChIKey is UHELTRDIRHQUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F13N3O/c1-27-2-4-28(5-3-27)26-6(29)7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-5H2,1H3,(H,26,29).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide?
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-N-(4-methylpiperazin-1-yl)heptanamide has a molecular weight of 461.22 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-N-(4-methylpiperazin-1-yl)heptanamide is sourced from PubChem (CID 3570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).