N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

C13H21F3IN3OS — CID 119144259

IUPACN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C13H20F3N3OS.HI/c1-17-12(18-4-5-21-13(14,15)16)19-6-8-9(7-19)11-3-2-10(8)20-11;/h8-11H,2-7H2,1H3,(H,17,18);1H
InChIKeyFRQBNUCNMHEUMU-UHFFFAOYSA-N
MW451.30 g/mol
LogP2.54
Rot. Bonds3

About N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide

N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119144259) has the molecular formula C13H21F3IN3OS and a molecular weight of 451.30 g/mol. Its IUPAC name is N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119144259
Molecular FormulaC13H21F3IN3OS
Molecular Weight451.30 g/mol
Exact Mass451.04
IUPAC NameN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C13H20F3N3OS.HI/c1-17-12(18-4-5-21-13(14,15)16)19-6-8-9(7-19)11-3-2-10(8)20-11;/h8-11H,2-7H2,1H3,(H,17,18);1H
InChIKeyFRQBNUCNMHEUMU-UHFFFAOYSA-N
XLogP2.54
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119144259) is N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is FRQBNUCNMHEUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OS.HI/c1-17-12(18-4-5-21-13(14,15)16)19-6-8-9(7-19)11-3-2-10(8)20-11;/h8-11H,2-7H2,1H3,(H,17,18);1H.
What are the key properties of N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 451.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119144259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).