3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine

C12H23F3N2O2S — CID 114507218

IUPAC3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
SMILESCCC1CN(S(=O)(=O)CCCC(F)(F)F)CCC1NC
InChIInChI=1S/C12H23F3N2O2S/c1-3-10-9-17(7-5-11(10)16-2)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJSWMMUJQZUAFED-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.98
Rot. Bonds6

About 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine

3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine (PubChem CID 114507218) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine.

Molecular Properties

Compound Name3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
PubChem CID114507218
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC Name3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
SMILESCCC1CN(S(=O)(=O)CCCC(F)(F)F)CCC1NC
InChIInChI=1S/C12H23F3N2O2S/c1-3-10-9-17(7-5-11(10)16-2)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyJSWMMUJQZUAFED-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

{1-[1-(Ethanesulfonyl)piperidin-4-yl]ethyl}(methyl)amine
CID 63854893
3-fluoro-N-[1-(4-methylcyclohexyl)piperidin-4-yl]propane-1-sulfonamide
CID 75377027
N-((piperidin-3-yl)methyl)propane-2-sulfonamide
CID 47002636
1-cyclohexyl-N-(1-methylpiperidin-4-yl)methanesulfonamide
CID 56790967
4,4,4-trifluoro-N-(2-methylpiperidin-4-yl)butane-1-sulfonamide
CID 113902909
N-[(1-tert-butylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanesulfonamide
CID 58864919
2-Amino-ethanesulfonic acid (1-isopropyl-piperidin-4-yl)-(2,2,2-trifluoro-ethyl)-amide
CID 66625054
N-[(1-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanesulfonamide
CID 71194517
N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]propan-2-amine
CID 121357711
N-[(5,5-difluoro-4-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343511
N-[(4,4-difluoro-6-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 139343595
N-[[(2S,3R,5S)-4,4-difluoro-2,5-dimethylpiperidin-3-yl]methyl]methanesulfonamide
CID 139343599

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine?
The IUPAC name of 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine (CID 114507218) is 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine.
What is the SMILES notation for 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine?
The canonical SMILES for 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine is CCC1CN(S(=O)(=O)CCCC(F)(F)F)CCC1NC.
What is the InChIKey of 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine?
The InChIKey is JSWMMUJQZUAFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-3-10-9-17(7-5-11(10)16-2)20(18,19)8-4-6-12(13,14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine?
3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine has a molecular weight of 316.39 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine is sourced from PubChem (CID 114507218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).