9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

C15H13ClF16N2O — CID 4120977

About 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (PubChem CID 4120977) has the molecular formula C15H13ClF16N2O and a molecular weight of 576.70 g/mol. Its IUPAC name is 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.

Molecular Properties

• Compound Name: 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
• PubChem CID: 4120977
• Molecular Formula: C15H13ClF16N2O
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.05
• IUPAC Name: 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
• SMILES: CCN1CCN(C(=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)Cl)CC1
• InChI: InChI=1S/C15H13ClF16N2O/c1-2-33-3-5-34(6-4-33)7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(16,31)32/h2-6H2,1H3
• InChIKey: TUSRUMVVCXJGII-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

The IUPAC name of 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (CID 4120977) is 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.

What is the SMILES notation for 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

The canonical SMILES for 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is CCN1CCN(C(=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)Cl)CC1.

What is the InChIKey of 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

The InChIKey is TUSRUMVVCXJGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF16N2O/c1-2-33-3-5-34(6-4-33)7(35)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(16,31)32/h2-6H2,1H3.

What are the key properties of 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one has a molecular weight of 576.70 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is sourced from PubChem (CID 4120977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).