1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

C19H12ClF17N2O — CID 4065840

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (PubChem CID 4065840) has the molecular formula C19H12ClF17N2O and a molecular weight of 642.74 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
• PubChem CID: 4065840
• Molecular Formula: C19H12ClF17N2O
• Molecular Weight: 642.74 g/mol
• Exact Mass: 642.04
• IUPAC Name: 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
• SMILES: O=C(N1CCN(c2ccc(Cl)cc2)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)F
• InChI: InChI=1S/C19H12ClF17N2O/c20-9-1-3-10(4-2-9)38-5-7-39(8-6-38)11(40)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)37/h1-4H,5-8H2
• InChIKey: USPPVTVJPYYYMB-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?

The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one (CID 4065840) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one.

What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one?

The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is O=C(N1CCN(c2ccc(Cl)cc2)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)F.

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

The InChIKey is USPPVTVJPYYYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF17N2O/c20-9-1-3-10(4-2-9)38-5-7-39(8-6-38)11(40)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)19(35,36)37/h1-4H,5-8H2.

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

1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one has a molecular weight of 642.74 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one is sourced from PubChem (CID 4065840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).