4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine

C12H22F3NO2S — CID 162594224

IUPAC4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine
SMILESCCCCCC1CCN(S(=O)(=O)C(F)(F)CF)CC1
InChIInChI=1S/C12H22F3NO2S/c1-2-3-4-5-11-6-8-16(9-7-11)19(17,18)12(14,15)10-13/h11H,2-10H2,1H3
InChIKeyOGDSEMCCPABVMJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.17
Rot. Bonds7

About 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine

4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine (PubChem CID 162594224) has the molecular formula C12H22F3NO2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine
PubChem CID162594224
Molecular FormulaC12H22F3NO2S
Molecular Weight301.37 g/mol
Exact Mass301.13
IUPAC Name4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine
SMILESCCCCCC1CCN(S(=O)(=O)C(F)(F)CF)CC1
InChIInChI=1S/C12H22F3NO2S/c1-2-3-4-5-11-6-8-16(9-7-11)19(17,18)12(14,15)10-13/h11H,2-10H2,1H3
InChIKeyOGDSEMCCPABVMJ-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
3-(1,1-Difluoroethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58122717
N,N-bis(2-ethylhexyl)-1,1-difluoroethanesulfonamide
CID 58122741
8-(1,1-Difluoroethylsulfonyl)-3-propan-2-yl-8-azabicyclo[3.2.1]octane
CID 58414490
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
3,5-Diethyl-1-(trifluoromethylsulfonyl)piperidine
CID 67670672
2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 68166902
4-Methyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 71114479
4-Methyl-1-(1,1,2,2-tetrafluoropropylsulfonyl)piperidine
CID 88854828
3,5-Ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
CID 88869797
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3,5-dimethylpiperidine
CID 88869798

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine?
The IUPAC name of 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine (CID 162594224) is 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine.
What is the SMILES notation for 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine?
The canonical SMILES for 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine is CCCCCC1CCN(S(=O)(=O)C(F)(F)CF)CC1.
What is the InChIKey of 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine?
The InChIKey is OGDSEMCCPABVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2S/c1-2-3-4-5-11-6-8-16(9-7-11)19(17,18)12(14,15)10-13/h11H,2-10H2,1H3.
What are the key properties of 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine?
4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine has a molecular weight of 301.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1-(1,1,2-trifluoroethylsulfonyl)piperidine is sourced from PubChem (CID 162594224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).