N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C13H25F3N2S — CID 104926351

IUPACN-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCSCCCCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2S/c1-19-10-4-2-3-7-17-12-5-8-18(9-6-12)11-13(14,15)16/h12,17H,2-11H2,1H3
InChIKeyKVHOXKKDVXWXOY-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.14
Rot. Bonds8

About N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 104926351) has the molecular formula C13H25F3N2S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID104926351
Molecular FormulaC13H25F3N2S
Molecular Weight298.42 g/mol
Exact Mass298.17
IUPAC NameN-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCSCCCCCNC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H25F3N2S/c1-19-10-4-2-3-7-17-12-5-8-18(9-6-12)11-13(14,15)16/h12,17H,2-11H2,1H3
InChIKeyKVHOXKKDVXWXOY-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(propylthio)ethyl]piperidin-4-amine
CID 56722598
5,5,5-Trifluoro-4-(piperidin-4-ylamino)pentane-2-thiol
CID 124033211
N-methyl-1-(1-methylsulfanylpropan-2-yl)-5-(trifluoromethyl)piperidin-3-amine
CID 134514969
1-[4-(2,2,2-Trifluoroethylamino)piperidin-1-yl]ethanethiol
CID 138626116
3,3-difluoro-N-methylsulfanyl-1-propan-2-ylpiperidin-4-amine
CID 142605679
2-[[1-(2,2-Difluoroethyl)piperidin-4-yl]amino]ethanethiol
CID 144503704
3-Ethylsulfanyl-4,4-difluoro-1-methanidylpiperidin-1-ium
CID 147896098
3,3-Difluoro-4-methylsulfanyl-1-propan-2-ylpiperidine
CID 155036689
1-[(4S)-3,3-difluoro-4-(methylamino)piperidin-1-yl]ethanethiol
CID 156418561
cis-(1S,6S)-6-(1-ethylpiperidin-4-yl)sulfanyl-2,2-difluorocyclohexan-1-amine
CID 156429579
cis-(1S,6S)-2,2-difluoro-6-(1-propan-2-ylpiperidin-4-yl)sulfanylcyclohexan-1-amine
CID 156745956
(4S)-3,3-difluoro-N-methyl-1-(1-methylsulfanylethyl)piperidin-4-amine
CID 166682652

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 104926351) is N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is CSCCCCCNC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is KVHOXKKDVXWXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2S/c1-19-10-4-2-3-7-17-12-5-8-18(9-6-12)11-13(14,15)16/h12,17H,2-11H2,1H3.
What are the key properties of N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 298.42 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanylpentyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 104926351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).