2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one

C22H17F17N2O — CID 4588699

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one (PubChem CID 4588699) has the molecular formula C22H17F17N2O and a molecular weight of 648.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one.

Molecular Properties

• Compound Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one
• PubChem CID: 4588699
• Molecular Formula: C22H17F17N2O
• Molecular Weight: 648.36 g/mol
• Exact Mass: 648.11
• IUPAC Name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one
• SMILES: O=C(N1CCN(CC=Cc2ccccc2)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/C22H17F17N2O/c23-15(24,14(42)41-11-9-40(10-12-41)8-4-7-13-5-2-1-3-6-13)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-7H,8-12H2
• InChIKey: UIDMVDBAPPQNRI-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.36
LogP ≤ 5	6.85
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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one?

The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one (CID 4588699) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one.

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

The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one is O=C(N1CCN(CC=Cc2ccccc2)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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one?

The InChIKey is UIDMVDBAPPQNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F17N2O/c23-15(24,14(42)41-11-9-40(10-12-41)8-4-7-13-5-2-1-3-6-13)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h1-7H,8-12H2.

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

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one has a molecular weight of 648.36 g/mol, XLogP of 6.85, 10 rotatable bonds, 0 hydrogen bond donors, and 2 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-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]nonan-1-one is sourced from PubChem (CID 4588699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).