1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one

C20H31F9N2O3S — CID 150562858

IUPAC1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C20H31F9N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16(32)30-12-14-31(15-13-30)35(33,34)20(28,29)18(23,24)17(21,22)19(25,26)27/h2-15H2,1H3
InChIKeyIKFFWIHANZXTNT-UHFFFAOYSA-N
MW550.53 g/mol
LogP5.81
Rot. Bonds14

About 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one

1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one (PubChem CID 150562858) has the molecular formula C20H31F9N2O3S and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one
PubChem CID150562858
Molecular FormulaC20H31F9N2O3S
Molecular Weight550.53 g/mol
Exact Mass550.19
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one
SMILESCCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C20H31F9N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16(32)30-12-14-31(15-13-30)35(33,34)20(28,29)18(23,24)17(21,22)19(25,26)27/h2-15H2,1H3
InChIKeyIKFFWIHANZXTNT-UHFFFAOYSA-N
XLogP5.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one (CID 150562858) is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one is CCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one?
The InChIKey is IKFFWIHANZXTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F9N2O3S/c1-2-3-4-5-6-7-8-9-10-11-16(32)30-12-14-31(15-13-30)35(33,34)20(28,29)18(23,24)17(21,22)19(25,26)27/h2-15H2,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one?
1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one has a molecular weight of 550.53 g/mol, XLogP of 5.81, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]dodecan-1-one is sourced from PubChem (CID 150562858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).