4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine

C13H24F3NO2S — CID 126648109

IUPAC4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine
SMILESCCCC(C)(CC)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-4-8-12(3,5-2)11-6-9-17(10-7-11)20(18,19)13(14,15)16/h11H,4-10H2,1-3H3
InChIKeyGYXMKVYAIFPLSW-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.76
Rot. Bonds5

About 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine

4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine (PubChem CID 126648109) has the molecular formula C13H24F3NO2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine
PubChem CID126648109
Molecular FormulaC13H24F3NO2S
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine
SMILESCCCC(C)(CC)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H24F3NO2S/c1-4-8-12(3,5-2)11-6-9-17(10-7-11)20(18,19)13(14,15)16/h11H,4-10H2,1-3H3
InChIKeyGYXMKVYAIFPLSW-UHFFFAOYSA-N
XLogP3.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 20782490
3,5-Dimethyl-1-(trifluoromethylsulfonyl)piperidine
CID 23227866
3-(1,1-Difluoroethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58122717
4-Tert-butyl-1-(trifluoromethylsulfonyl)piperidine
CID 58394662
3-(Difluoromethylsulfonyl)-3-azaspiro[5.5]undecane
CID 58435995
N-[(2R)-2-ethyl-3,3-dimethylbutyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573076
N-(2-ethyl-3,3-dimethylbutyl)-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 58573607
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
4-Ethyl-1-(trifluoromethylsulfonyl)piperidine
CID 68261275
3,5-Ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
CID 88869797

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine (CID 126648109) is 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine is CCCC(C)(CC)C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine?
The InChIKey is GYXMKVYAIFPLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO2S/c1-4-8-12(3,5-2)11-6-9-17(10-7-11)20(18,19)13(14,15)16/h11H,4-10H2,1-3H3.
What are the key properties of 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine?
4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine has a molecular weight of 315.40 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylhexan-3-yl)-1-(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 126648109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).