2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide

C14H13F16N3O — CID 4072252

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C14H13F16N3O/c1-32-2-4-33(5-3-32)31-7(34)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)6(15)16/h6H,2-5H2,1H3,(H,31,34)
InChIKeyVIJCAYRURIXBGQ-UHFFFAOYSA-N
MW543.25 g/mol
LogP3.98
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide (PubChem CID 4072252) has the molecular formula C14H13F16N3O and a molecular weight of 543.25 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
PubChem CID4072252
Molecular FormulaC14H13F16N3O
Molecular Weight543.25 g/mol
Exact Mass543.08
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
SMILESCN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1
InChIInChI=1S/C14H13F16N3O/c1-32-2-4-33(5-3-32)31-7(34)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)6(15)16/h6H,2-5H2,1H3,(H,31,34)
InChIKeyVIJCAYRURIXBGQ-UHFFFAOYSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The IUPAC name of 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) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide is CN1CCN(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The InChIKey is VIJCAYRURIXBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F16N3O/c1-32-2-4-33(5-3-32)31-7(34)9(19,20)11(23,24)13(27,28)14(29,30)12(25,26)10(21,22)8(17,18)6(15)16/h6H,2-5H2,1H3,(H,31,34).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide has a molecular weight of 543.25 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide is sourced from PubChem (CID 4072252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).