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

C12H23F3N4O2S — CID 111810830

IUPAC2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2S/c1-9(2)7-17-11(16)18-8-10-3-5-19(6-4-10)22(20,21)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18)
InChIKeyKJXBRUCVHJADMA-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.11
Rot. Bonds5

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

2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111810830) has the molecular formula C12H23F3N4O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111810830
Molecular FormulaC12H23F3N4O2S
Molecular Weight344.40 g/mol
Exact Mass344.15
IUPAC Name2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N4O2S/c1-9(2)7-17-11(16)18-8-10-3-5-19(6-4-10)22(20,21)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18)
InChIKeyKJXBRUCVHJADMA-UHFFFAOYSA-N
XLogP1.11
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.11
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

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810844
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
2-(2-methylpropyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111077501
1-ethyl-2-(2-ethylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111985580
tert-butyl 3-[[[N'-(2-methylpropyl)carbamimidoyl]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032329
1-(1-methoxypropan-2-yl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111829217
1-[(1-methylpiperidin-3-yl)methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912317
2-methyl-1-[(2-methylcyclohexyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559390
1-[2-(1-methylpiperidin-4-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111085397
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111810830) is 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CC(C)C/N=C(\N)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is KJXBRUCVHJADMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2S/c1-9(2)7-17-11(16)18-8-10-3-5-19(6-4-10)22(20,21)12(13,14)15/h9-10H,3-8H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 344.40 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111810830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).