N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine

C12H23F3N2O2S — CID 83059722

IUPACN-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine
SMILESCNCCC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-16-8-6-11-5-2-3-9-17(11)20(18,19)10-4-7-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyAIELEMBQKSSAQH-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.12
Rot. Bonds7

About N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine

N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine (PubChem CID 83059722) has the molecular formula C12H23F3N2O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine
PubChem CID83059722
Molecular FormulaC12H23F3N2O2S
Molecular Weight316.39 g/mol
Exact Mass316.14
IUPAC NameN-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine
SMILESCNCCC1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H23F3N2O2S/c1-16-8-6-11-5-2-3-9-17(11)20(18,19)10-4-7-12(13,14)15/h11,16H,2-10H2,1H3
InChIKeyAIELEMBQKSSAQH-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 83047909
1-[1-(4,4,4-trifluorobutylsulfonyl)pyrrolidin-2-yl]propan-2-ol
CID 83059717
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
CID 83058935
1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carbaldehyde
CID 83058257
1-[1-(2-cyclopropylethylsulfonyl)piperidin-2-yl]-N-methylmethanamine
CID 112746994
2-[2-(methylamino)ethyl]-N-propylpiperidine-1-sulfonamide
CID 114810868
N-[2-(1-propylsulfonylpiperidin-2-yl)ethyl]methanesulfonamide
CID 64591583
2-(aminomethyl)-N-(4,4,4-trifluorobutyl)piperidine-1-sulfonamide
CID 115522853
2-(1-butylsulfonylpiperidin-2-yl)ethanamine
CID 63767348
2-[1-(3-chloropropylsulfonyl)piperidin-2-yl]ethanol
CID 43654461
1-[1-(3-methoxypropylsulfonyl)pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991078
[1-(3-fluoropropylsulfonyl)piperidin-2-yl]methanamine;hydrochloride
CID 119969134

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine?
The IUPAC name of N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine (CID 83059722) is N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine?
The canonical SMILES for N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine is CNCCC1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine?
The InChIKey is AIELEMBQKSSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O2S/c1-16-8-6-11-5-2-3-9-17(11)20(18,19)10-4-7-12(13,14)15/h11,16H,2-10H2,1H3.
What are the key properties of N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine?
N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine has a molecular weight of 316.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine is sourced from PubChem (CID 83059722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).