N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide

C12H21F3N4O3S — CID 111810818

IUPACN'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C12H21F3N4O3S/c13-12(14,15)23(20,21)19-3-1-10(2-4-19)9-17-11(16)18-5-7-22-8-6-18/h10H,1-9H2,(H2,16,17)
InChIKeyAMQSXPWGSURSMI-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.19
Rot. Bonds3

About N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide

N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide (PubChem CID 111810818) has the molecular formula C12H21F3N4O3S and a molecular weight of 358.39 g/mol. Its IUPAC name is N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide
PubChem CID111810818
Molecular FormulaC12H21F3N4O3S
Molecular Weight358.39 g/mol
Exact Mass358.13
IUPAC NameN'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide
SMILESN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1
InChIInChI=1S/C12H21F3N4O3S/c13-12(14,15)23(20,21)19-3-1-10(2-4-19)9-17-11(16)18-5-7-22-8-6-18/h10H,1-9H2,(H2,16,17)
InChIKeyAMQSXPWGSURSMI-UHFFFAOYSA-N
XLogP0.19
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636491
2-Methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109638399
4-methyl-N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]piperidine-1-carboximidamide
CID 111118207
2-Methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559227
2-Methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559228
1-Ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559307
1-Ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559308
1-(2-Methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559369
1-(2-Methoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559370
1-(2-Butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559463
1-(2-Butoxyethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559464
1-Ethyl-3-(2-methoxyethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559703

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide (CID 111810818) is N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide is N/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)N1CCOCC1.
What is the InChIKey of N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide?
The InChIKey is AMQSXPWGSURSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O3S/c13-12(14,15)23(20,21)19-3-1-10(2-4-19)9-17-11(16)18-5-7-22-8-6-18/h10H,1-9H2,(H2,16,17).
What are the key properties of N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide?
N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide has a molecular weight of 358.39 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).