3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine

C17H29F6NO2S — CID 88869797

IUPAC3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
SMILESCC(C)(C)C1CC(C(C)(C)C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)C1
InChIInChI=1S/C17H29F6NO2S/c1-13(2,3)11-8-12(14(4,5)6)10-24(9-11)27(25,26)17(22,23)16(20,21)15(7,18)19/h11-12H,8-10H2,1-7H3
InChIKeyWLQSDMQUZVGABL-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.23
Rot. Bonds4

About 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine

3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine (PubChem CID 88869797) has the molecular formula C17H29F6NO2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine.

Molecular Properties

Compound Name3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
PubChem CID88869797
Molecular FormulaC17H29F6NO2S
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
SMILESCC(C)(C)C1CC(C(C)(C)C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)C1
InChIInChI=1S/C17H29F6NO2S/c1-13(2,3)11-8-12(14(4,5)6)10-24(9-11)27(25,26)17(22,23)16(20,21)15(7,18)19/h11-12H,8-10H2,1-7H3
InChIKeyWLQSDMQUZVGABL-UHFFFAOYSA-N
XLogP5.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58122717
4-Tert-butyl-1-(trifluoromethylsulfonyl)piperidine
CID 58394662
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
4,4-Difluoro-1-(2,3,3-trimethylbutan-2-ylsulfonyl)piperidine
CID 59634290
3,5-Diethyl-1-(trifluoromethylsulfonyl)piperidine
CID 67670672
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3,5-dimethylpiperidine
CID 88869798
3-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
CID 88916719
N,N-bis(2-ethylhexyl)-1,1,2,2,3,3-hexafluorobutane-1-sulfonamide
CID 88916732
5,5,6,8-Tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid
CID 89153426
(3R,4R)-4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 117882305
1,1,2,2,3,3-Hexafluoro-3-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylpropane-1-sulfonic acid
CID 118200322
Difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonate
CID 123982039

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine?
The IUPAC name of 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine (CID 88869797) is 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine.
What is the SMILES notation for 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine?
The canonical SMILES for 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine is CC(C)(C)C1CC(C(C)(C)C)CN(S(=O)(=O)C(F)(F)C(F)(F)C(C)(F)F)C1.
What is the InChIKey of 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine?
The InChIKey is WLQSDMQUZVGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F6NO2S/c1-13(2,3)11-8-12(14(4,5)6)10-24(9-11)27(25,26)17(22,23)16(20,21)15(7,18)19/h11-12H,8-10H2,1-7H3.
What are the key properties of 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine?
3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine has a molecular weight of 425.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine is sourced from PubChem (CID 88869797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).