9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one

C14H11ClF16N2O — CID 3357684

About 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one (PubChem CID 3357684) has the molecular formula C14H11ClF16N2O and a molecular weight of 562.68 g/mol. Its IUPAC name is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one.

Molecular Properties

• Compound Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one
• PubChem CID: 3357684
• Molecular Formula: C14H11ClF16N2O
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.03
• IUPAC Name: 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one
• SMILES: CN1CCN(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/C14H11ClF16N2O/c1-32-2-4-33(5-3-32)6(34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h2-5H2,1H3
• InChIKey: WDOMCBZOBYOBEK-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	5.04
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-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one?

The IUPAC name of 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one (CID 3357684) is 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one.

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

The canonical SMILES for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one is CN1CCN(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-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one?

The InChIKey is WDOMCBZOBYOBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF16N2O/c1-32-2-4-33(5-3-32)6(34)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(15,30)31/h2-5H2,1H3.

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

9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one has a molecular weight of 562.68 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-1-(4-methylpiperazin-1-yl)nonan-1-one is sourced from PubChem (CID 3357684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).