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

C15H25F3N4O — CID 119155297

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
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H25F3N4O/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)
InChIKeyVQLCDWSUZLWMLN-UHFFFAOYSA-N
MW334.39 g/mol
LogP1.17
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

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 (PubChem CID 119155297) has the molecular formula C15H25F3N4O and a molecular weight of 334.39 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.

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
PubChem CID119155297
Molecular FormulaC15H25F3N4O
Molecular Weight334.39 g/mol
Exact Mass334.20
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
SMILESC/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C15H25F3N4O/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)
InChIKeyVQLCDWSUZLWMLN-UHFFFAOYSA-N
XLogP1.17
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.17
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 119155297) 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.
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?
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 is C/N=C(\NCCN(C)CC(F)(F)F)N1CC2C3CCC(O3)C2C1.
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?
The InChIKey is VQLCDWSUZLWMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O/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).
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?
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 has a molecular weight of 334.39 g/mol, XLogP of 1.17, 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 is sourced from PubChem (CID 119155297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).