6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

C16H8Cl2F20N2O2 — CID 3089644

IUPAC6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H8Cl2F20N2O2/c17-15(35,36)13(31,32)11(27,28)9(23,24)7(19,20)5(41)39-1-2-40(4-3-39)6(42)8(21,22)10(25,26)12(29,30)14(33,34)16(18,37)38/h1-4H2
InChIKeyBAFZLFWMPYOVLX-UHFFFAOYSA-N
MW711.12 g/mol
LogP6.40
Rot. Bonds10

About 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one

6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (PubChem CID 3089644) has the molecular formula C16H8Cl2F20N2O2 and a molecular weight of 711.12 g/mol. Its IUPAC name is 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.

Molecular Properties

Compound Name6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
PubChem CID3089644
Molecular FormulaC16H8Cl2F20N2O2
Molecular Weight711.12 g/mol
Exact Mass709.96
IUPAC Name6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H8Cl2F20N2O2/c17-15(35,36)13(31,32)11(27,28)9(23,24)7(19,20)5(41)39-1-2-40(4-3-39)6(42)8(21,22)10(25,26)12(29,30)14(33,34)16(18,37)38/h1-4H2
InChIKeyBAFZLFWMPYOVLX-UHFFFAOYSA-N
XLogP6.40
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.12
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one with MolForge

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Related Compounds

4-Chloro-1-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]-2,2,3,3,4,4-hexafluorobutan-1-one
CID 3089068
1,1'-Piperazine-1,4-diylbis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-one)
CID 3089624
9-Chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 3089648
1,1'-Piperazine-1,4-diylbis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-one)
CID 3262410
9-chloro-N-[2-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3278705
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
6-Chloro-2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidin-1-ylhexan-1-one
CID 3412650
5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
CID 3472557
9-Chloro-1-[4-(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)-2,5-dimethylpiperazin-1-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 3621584
2,2,3,3,4,4,5,5,6,6,6-Undecafluoro-1-[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoyl)piperazin-1-yl]hexan-1-one
CID 3661017
5-Chloro-1-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5-octafluoropentan-1-one
CID 3708662
9-Chloro-1-(4-ethylpiperazin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononan-1-one
CID 4120977

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The IUPAC name of 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one (CID 3089644) is 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one.
What is the SMILES notation for 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The canonical SMILES for 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
The InChIKey is BAFZLFWMPYOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F20N2O2/c17-15(35,36)13(31,32)11(27,28)9(23,24)7(19,20)5(41)39-1-2-40(4-3-39)6(42)8(21,22)10(25,26)12(29,30)14(33,34)16(18,37)38/h1-4H2.
What are the key properties of 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one?
6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one has a molecular weight of 711.12 g/mol, XLogP of 6.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]-2,2,3,3,4,4,5,5,6,6-decafluorohexan-1-one is sourced from PubChem (CID 3089644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).