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

C13H20F3N3OS — CID 119144260

IUPACN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C13H20F3N3OS/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)
InChIKeyNSPIUGVGYORLJI-UHFFFAOYSA-N
MW323.38 g/mol
LogP1.92
Rot. Bonds3

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

N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144260) has the molecular formula C13H20F3N3OS and a molecular weight of 323.38 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.

Molecular Properties

Compound NameN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144260
Molecular FormulaC13H20F3N3OS
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC NameN'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C13H20F3N3OS/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)
InChIKeyNSPIUGVGYORLJI-UHFFFAOYSA-N
XLogP1.92
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.92
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'}

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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?
The IUPAC name of N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144260) is N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
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?
The canonical SMILES for N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCSC(F)(F)F)N1CC2C3CCC(O3)C2C1.
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?
The InChIKey is NSPIUGVGYORLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3OS/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).
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?
N'-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 323.38 g/mol, XLogP of 1.92, 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 is sourced from PubChem (CID 119144260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).