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

C14H22F3N3OS — CID 119145034

IUPACN-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCSC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3OS/c1-2-18-13(19-5-6-22-14(15,16)17)20-7-9-10(8-20)12-4-3-11(9)21-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyQOBGATPVFHVKFI-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.31
Rot. Bonds4

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

N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119145034) has the molecular formula C14H22F3N3OS and a molecular weight of 337.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119145034
Molecular FormulaC14H22F3N3OS
Molecular Weight337.41 g/mol
Exact Mass337.14
IUPAC NameN-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCSC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3OS/c1-2-18-13(19-5-6-22-14(15,16)17)20-7-9-10(8-20)12-4-3-11(9)21-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyQOBGATPVFHVKFI-UHFFFAOYSA-N
XLogP2.31
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.31
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-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119145034) is N-ethyl-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-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CCSC(F)(F)F)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is QOBGATPVFHVKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3OS/c1-2-18-13(19-5-6-22-14(15,16)17)20-7-9-10(8-20)12-4-3-11(9)21-12/h9-12H,2-8H2,1H3,(H,18,19).
What are the key properties of N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 337.41 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(trifluoromethylsulfanyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119145034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).