1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

C21H16F16N2O3 — CID 3439039

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (PubChem CID 3439039) has the molecular formula C21H16F16N2O3 and a molecular weight of 648.34 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
• PubChem CID: 3439039
• Molecular Formula: C21H16F16N2O3
• Molecular Weight: 648.34 g/mol
• Exact Mass: 648.09
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
• SMILES: O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C21H16F16N2O3/c22-13(23)15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)14(40)39-5-3-38(4-6-39)8-10-1-2-11-12(7-10)42-9-41-11/h1-2,7,13H,3-6,8-9H2
• InChIKey: FIMHOQDWHSIXTR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.34
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (CID 3439039) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one is O=C(N1CCN(Cc2ccc3c(c2)OCO3)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

The InChIKey is FIMHOQDWHSIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F16N2O3/c22-13(23)15(24,25)17(28,29)19(32,33)21(36,37)20(34,35)18(30,31)16(26,27)14(40)39-5-3-38(4-6-39)8-10-1-2-11-12(7-10)42-9-41-11/h1-2,7,13H,3-6,8-9H2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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 648.34 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-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 3439039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).