4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine

C16H30F3NO2S — CID 126648007

IUPAC4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine
SMILESCCCCCC(C)(CCC)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3NO2S/c1-4-6-7-11-15(3,10-5-2)14-8-12-20(13-9-14)23(21,22)16(17,18)19/h14H,4-13H2,1-3H3
InChIKeyRRHHCJYKHJTANT-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.93
Rot. Bonds8

About 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine

4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine (PubChem CID 126648007) has the molecular formula C16H30F3NO2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine.

Molecular Properties

Compound Name4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine
PubChem CID126648007
Molecular FormulaC16H30F3NO2S
Molecular Weight357.48 g/mol
Exact Mass357.19
IUPAC Name4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine
SMILESCCCCCC(C)(CCC)C1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3NO2S/c1-4-6-7-11-15(3,10-5-2)14-8-12-20(13-9-14)23(21,22)16(17,18)19/h14H,4-13H2,1-3H3
InChIKeyRRHHCJYKHJTANT-UHFFFAOYSA-N
XLogP4.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.93
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
(2,4,6-Tritert-butyl-1-fluoropiperidin-1-ium-1-yl) trifluoromethanesulfonate
CID 57247253
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
3-Propan-2-yl-1-(trifluoromethylsulfonyl)piperidine
CID 58689229
3,5-Diethyl-1-(trifluoromethylsulfonyl)piperidine
CID 67670672
3,5-Ditert-butyl-1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)piperidine
CID 88869797
3-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)-3-azaspiro[5.5]undecane
CID 88916719
5,5,6,8-Tetraethyl-4,4-difluoro-8-piperidin-1-ylsulfonyldecane-3-sulfonic acid
CID 89153426
N-[(4-propan-2-ylcyclohexyl)methyl]-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 117882288
Difluoro-[4-(2-methylbutan-2-yl)piperidin-1-yl]sulfonylmethanesulfonic acid
CID 118200321

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine?
The IUPAC name of 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine (CID 126648007) is 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine.
What is the SMILES notation for 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine?
The canonical SMILES for 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine is CCCCCC(C)(CCC)C1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine?
The InChIKey is RRHHCJYKHJTANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO2S/c1-4-6-7-11-15(3,10-5-2)14-8-12-20(13-9-14)23(21,22)16(17,18)19/h14H,4-13H2,1-3H3.
What are the key properties of 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine?
4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine has a molecular weight of 357.48 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylnonan-4-yl)-1-(trifluoromethylsulfonyl)piperidine is sourced from PubChem (CID 126648007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).