1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine

C13H14F13NO2S — CID 101424712

IUPAC1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine
SMILESO=S(=O)(CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO2S/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)30(28,29)7-6-27-4-2-1-3-5-27/h1-7H2
InChIKeyGRKWZEIWAQVNPW-UHFFFAOYSA-N
MW495.30 g/mol
LogP4.58
Rot. Bonds8

About 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine

1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine (PubChem CID 101424712) has the molecular formula C13H14F13NO2S and a molecular weight of 495.30 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine
PubChem CID101424712
Molecular FormulaC13H14F13NO2S
Molecular Weight495.30 g/mol
Exact Mass495.05
IUPAC Name1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine
SMILESO=S(=O)(CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NO2S/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)30(28,29)7-6-27-4-2-1-3-5-27/h1-7H2
InChIKeyGRKWZEIWAQVNPW-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,1,3,3-Pentafluoropropan-2-ylsulfonyl)piperidine
CID 67890803
4-(Methylsulfonyl)-1-(2,2,2-trifluoroethyl)piperidine
CID 121183069
4-Ethylsulfonyl-1-(2-fluoroethyl)piperidine
CID 123535747
1-(3,3,3-Trifluoropropyl)piperidine-4-sulfinate
CID 123767622
1-(3,3,4,4-Tetrafluorobutylsulfonyl)piperidine
CID 126638201
1-(1,1,2,2,3,3-Hexafluoro-3-methylsulfanylpropyl)sulfonylpiperidine
CID 144355960
4-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonyl)piperidine
CID 151163916
2-[1-(Trifluoromethyl)piperidin-1-ium-1-yl]ethanesulfonate
CID 166871938
4-[(1S)-3,3-difluorocyclohexyl]sulfonyl-1-propan-2-ylpiperidine
CID 167027086
1,2-Dimethyl-3-propan-2-ylsulfonyl-6-(trifluoromethyl)piperidine
CID 167269182
1-[4-(Trifluoromethylsulfonyl)butyl]-1-(trifluoromethylsulfonylmethyl)piperidin-1-ium
CID 175511715
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfinyl)ethyl]piperidine
CID 15947736

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine?
The IUPAC name of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine (CID 101424712) is 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine.
What is the SMILES notation for 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine?
The canonical SMILES for 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine is O=S(=O)(CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine?
The InChIKey is GRKWZEIWAQVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NO2S/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)30(28,29)7-6-27-4-2-1-3-5-27/h1-7H2.
What are the key properties of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine?
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine has a molecular weight of 495.30 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)ethyl]piperidine is sourced from PubChem (CID 101424712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).