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

C12H8Cl2F12N2O2 — CID 3089068

IUPAC4-chloro-1-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]-2,2,3,3,4,4-hexafluorobutan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H8Cl2F12N2O2/c13-11(23,24)9(19,20)7(15,16)5(29)27-1-2-28(4-3-27)6(30)8(17,18)10(21,22)12(14,25)26/h1-4H2
InChIKeyCJLMGXRLRFHKBP-UHFFFAOYSA-N
MW511.09 g/mol
LogP3.86
Rot. Bonds6

About 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

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 (PubChem CID 3089068) has the molecular formula C12H8Cl2F12N2O2 and a molecular weight of 511.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-chloro-1-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]-2,2,3,3,4,4-hexafluorobutan-1-one
PubChem CID3089068
Molecular FormulaC12H8Cl2F12N2O2
Molecular Weight511.09 g/mol
Exact Mass509.98
IUPAC Name4-chloro-1-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]-2,2,3,3,4,4-hexafluorobutan-1-one
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C12H8Cl2F12N2O2/c13-11(23,24)9(19,20)7(15,16)5(29)27-1-2-28(4-3-27)6(30)8(17,18)10(21,22)12(14,25)26/h1-4H2
InChIKeyCJLMGXRLRFHKBP-UHFFFAOYSA-N
XLogP3.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.09
LogP ≤ 53.86
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 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 with MolForge

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Related Compounds

1,1'-(Piperazine-1,4-diyl)bis(heptafluorobutan-1-one)
CID 628083
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
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
4-chloro-N-[2-[4-(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4-hexafluorobutanamide
CID 4114266
4-Chloro-2,2,3,3,4,4-hexafluoro-1-piperidin-1-ylbutan-1-one
CID 4694797
4-Chloro-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 63309521
4-Chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butan-1-one
CID 108567618
3-Chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 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?
The InChIKey is CJLMGXRLRFHKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F12N2O2/c13-11(23,24)9(19,20)7(15,16)5(29)27-1-2-28(4-3-27)6(30)8(17,18)10(21,22)12(14,25)26/h1-4H2.
What are the key properties of 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?
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 has a molecular weight of 511.09 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3089068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).