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

C14H22F3N3O2 — CID 119144984

IUPACN'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCOCC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3O2/c1-18-13(19-4-5-21-8-14(15,16)17)20-6-9-10(7-20)12-3-2-11(9)22-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyJSRGZTCGBLYQSC-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.25
Rot. Bonds4

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

N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119144984) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119144984
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC NameN'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESC/N=C(\NCCOCC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3O2/c1-18-13(19-4-5-21-8-14(15,16)17)20-6-9-10(7-20)12-3-2-11(9)22-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyJSRGZTCGBLYQSC-UHFFFAOYSA-N
XLogP1.25
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.25
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'}

Analyze N'-methyl-N-[2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119144984) is N'-methyl-N-[2-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is C/N=C(\NCCOCC(F)(F)F)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is JSRGZTCGBLYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-18-13(19-4-5-21-8-14(15,16)17)20-6-9-10(7-20)12-3-2-11(9)22-12/h9-12H,2-8H2,1H3,(H,18,19).
What are the key properties of N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N'-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 321.34 g/mol, XLogP of 1.25, 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-(2,2,2-trifluoroethoxy)ethyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119144984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).