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

C14H12F17N3O — CID 3668159

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F)CC1
InChIInChI=1S/C14H12F17N3O/c1-33-2-4-34(5-3-33)32-6(35)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5H2,1H3,(H,32,35)
InChIKeyMQFFHHCZDZGBAJ-UHFFFAOYSA-N
MW561.24 g/mol
LogP4.27
Rot. Bonds8

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide (PubChem CID 3668159) has the molecular formula C14H12F17N3O and a molecular weight of 561.24 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide
PubChem CID3668159
Molecular FormulaC14H12F17N3O
Molecular Weight561.24 g/mol
Exact Mass561.07
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F)CC1
InChIInChI=1S/C14H12F17N3O/c1-33-2-4-34(5-3-33)32-6(35)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5H2,1H3,(H,32,35)
InChIKeyMQFFHHCZDZGBAJ-UHFFFAOYSA-N
XLogP4.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.24
LogP ≤ 54.27
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide (CID 3668159) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-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)F)CC1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
The InChIKey is MQFFHHCZDZGBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F17N3O/c1-33-2-4-34(5-3-33)32-6(35)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2-5H2,1H3,(H,32,35).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide has a molecular weight of 561.24 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methylpiperazin-1-yl)nonanamide is sourced from PubChem (CID 3668159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).