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

C15H26F3IN4O — CID 119155296

IUPACN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H25F3N4O.HI/c1-19-14(20-5-6-21(2)9-15(16,17)18)22-7-10-11(8-22)13-4-3-12(10)23-13;/h10-13H,3-9H2,1-2H3,(H,19,20);1H
InChIKeyYUFXAOAFNIRGLG-UHFFFAOYSA-N
MW462.30 g/mol
LogP1.78
Rot. Bonds4

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

N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (PubChem CID 119155296) has the molecular formula C15H26F3IN4O and a molecular weight of 462.30 g/mol. Its IUPAC name is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
PubChem CID119155296
Molecular FormulaC15H26F3IN4O
Molecular Weight462.30 g/mol
Exact Mass462.11
IUPAC NameN'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1.I
InChIInChI=1S/C15H25F3N4O.HI/c1-19-14(20-5-6-21(2)9-15(16,17)18)22-7-10-11(8-22)13-4-3-12(10)23-13;/h10-13H,3-9H2,1-2H3,(H,19,20);1H
InChIKeyYUFXAOAFNIRGLG-UHFFFAOYSA-N
XLogP1.78
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide (CID 119155296) is N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]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-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1.I.
What is the InChIKey of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
The InChIKey is YUFXAOAFNIRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O.HI/c1-19-14(20-5-6-21(2)9-15(16,17)18)22-7-10-11(8-22)13-4-3-12(10)23-13;/h10-13H,3-9H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide has a molecular weight of 462.30 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide is sourced from PubChem (CID 119155296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).