1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C13H25F3N4O2S — CID 111810844

IUPAC1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4O2S/c1-10(2)3-6-18-12(17)19-9-11-4-7-20(8-5-11)23(21,22)13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyCEPSNRDQOCKXQZ-UHFFFAOYSA-N
MW358.43 g/mol
LogP1.50
Rot. Bonds6

About 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111810844) has the molecular formula C13H25F3N4O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111810844
Molecular FormulaC13H25F3N4O2S
Molecular Weight358.43 g/mol
Exact Mass358.17
IUPAC Name1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCC(C)CCN/C(N)=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H25F3N4O2S/c1-10(2)3-6-18-12(17)19-9-11-4-7-20(8-5-11)23(21,22)13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19)
InChIKeyCEPSNRDQOCKXQZ-UHFFFAOYSA-N
XLogP1.50
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810830
1-ethyl-3-(4-methylpentyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559562
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-cyclohexyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560078
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859766
1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559727
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200
1-(4-butan-2-ylphenyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111810865
1-ethyl-3-(3-phenylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560170
3-ethyl-1,1-dimethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559792
1-butyl-3-ethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559306

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111810844) is 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CC(C)CCN/C(N)=N/CC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is CEPSNRDQOCKXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2S/c1-10(2)3-6-18-12(17)19-9-11-4-7-20(8-5-11)23(21,22)13(14,15)16/h10-11H,3-9H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 358.43 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111810844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).