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

C20H16F16N2O — CID 3437992

IUPAC1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESO=C(N1CCN(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
InChIInChI=1S/C20H16F16N2O/c21-12(22)14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(39)38-8-6-37(7-9-38)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyQYGDHPNYSFTDIS-UHFFFAOYSA-N
MW604.33 g/mol
LogP6.04
Rot. Bonds10

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

1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (PubChem CID 3437992) has the molecular formula C20H16F16N2O and a molecular weight of 604.33 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
PubChem CID3437992
Molecular FormulaC20H16F16N2O
Molecular Weight604.33 g/mol
Exact Mass604.10
IUPAC Name1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
SMILESO=C(N1CCN(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
InChIInChI=1S/C20H16F16N2O/c21-12(22)14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(39)38-8-6-37(7-9-38)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyQYGDHPNYSFTDIS-UHFFFAOYSA-N
XLogP6.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.33
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-1-yl)-6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
CID 5085640
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
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
1-(4-benzyl-1,4-diazepan-1-yl)-3,3,3-trifluoro-2-hydroxy-2-methylpropan-1-one
CID 10568410
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-(4-benzhydrylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4286754
(E)-1-(4-benzylpiperazin-1-yl)-2,2-difluoro-3-hydroxy-5-phenylpent-4-en-1-one
CID 11292106
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
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
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-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-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one (CID 3437992) is 1-(4-benzylpiperazin-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-benzylpiperazin-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-benzylpiperazin-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(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.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
The InChIKey is QYGDHPNYSFTDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F16N2O/c21-12(22)14(23,24)16(27,28)18(31,32)20(35,36)19(33,34)17(29,30)15(25,26)13(39)38-8-6-37(7-9-38)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one?
1-(4-benzylpiperazin-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 604.33 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-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 3437992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).