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

C22H8Cl2F32N2O2 — CID 3089648

IUPAC9-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
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C22H8Cl2F32N2O2/c23-21(53,54)19(49,50)17(45,46)15(41,42)13(37,38)11(33,34)9(29,30)7(25,26)5(59)57-1-2-58(4-3-57)6(60)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(24,55)56/h1-4H2
InChIKeyYIYJDGWYCWLYPD-UHFFFAOYSA-N
MW1011.16 g/mol
LogP10.21
Rot. Bonds16

About 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

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 (PubChem CID 3089648) has the molecular formula C22H8Cl2F32N2O2 and a molecular weight of 1011.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID3089648
Molecular FormulaC22H8Cl2F32N2O2
Molecular Weight1011.16 g/mol
Exact Mass1009.95
IUPAC Name9-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
SMILESO=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C22H8Cl2F32N2O2/c23-21(53,54)19(49,50)17(45,46)15(41,42)13(37,38)11(33,34)9(29,30)7(25,26)5(59)57-1-2-58(4-3-57)6(60)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(24,55)56/h1-4H2
InChIKeyYIYJDGWYCWLYPD-UHFFFAOYSA-N
XLogP10.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.16
LogP ≤ 510.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)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)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 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?
The InChIKey is YIYJDGWYCWLYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl2F32N2O2/c23-21(53,54)19(49,50)17(45,46)15(41,42)13(37,38)11(33,34)9(29,30)7(25,26)5(59)57-1-2-58(4-3-57)6(60)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(24,55)56/h1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1011.16 g/mol, XLogP of 10.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3089648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).