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

C13H14F13NOS — CID 15947736

IUPAC1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine
SMILESO=S(CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NOS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)29(28)7-6-27-4-2-1-3-5-27/h1-7H2
InChIKeyWYVCMOGAOBPUIC-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.92
Rot. Bonds8

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

1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine (PubChem CID 15947736) has the molecular formula C13H14F13NOS and a molecular weight of 479.30 g/mol. Its IUPAC name is 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine
PubChem CID15947736
Molecular FormulaC13H14F13NOS
Molecular Weight479.30 g/mol
Exact Mass479.06
IUPAC Name1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine
SMILESO=S(CCN1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H14F13NOS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)29(28)7-6-27-4-2-1-3-5-27/h1-7H2
InChIKeyWYVCMOGAOBPUIC-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.92
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

4-(Methylsulfonyl)-1-(2,2,2-trifluoroethyl)piperidine
CID 121183069
1-Methanidyl-4-(trifluoromethylsulfonyl)piperidine
CID 57868236
N-butyl-N-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]butan-1-amine
CID 101424708
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexylsulfonyl)ethyl]piperidine
CID 101424712

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine?
The IUPAC name of 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine (CID 15947736) is 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine.
What is the SMILES notation for 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine?
The canonical SMILES for 1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine is O=S(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-tridecafluorohexylsulfinyl)ethyl]piperidine?
The InChIKey is WYVCMOGAOBPUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F13NOS/c14-8(15,10(18,19)12(22,23)24)9(16,17)11(20,21)13(25,26)29(28)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-tridecafluorohexylsulfinyl)ethyl]piperidine?
1-[2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfinyl)ethyl]piperidine has a molecular weight of 479.30 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 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-tridecafluorohexylsulfinyl)ethyl]piperidine is sourced from PubChem (CID 15947736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).