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

C14H22F3N3O — CID 119152973

IUPACN-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3O/c1-2-18-13(19-6-5-14(15,16)17)20-7-9-10(8-20)12-4-3-11(9)21-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyAKEWKWHQRCWEOH-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.01
Rot. Bonds3

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

N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (PubChem CID 119152973) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
PubChem CID119152973
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CC2C3CCC(O3)C2C1
InChIInChI=1S/C14H22F3N3O/c1-2-18-13(19-6-5-14(15,16)17)20-7-9-10(8-20)12-4-3-11(9)21-12/h9-12H,2-8H2,1H3,(H,18,19)
InChIKeyAKEWKWHQRCWEOH-UHFFFAOYSA-N
XLogP2.01
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The IUPAC name of N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide (CID 119152973) is N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide.
What is the SMILES notation for N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The canonical SMILES for N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CC2C3CCC(O3)C2C1.
What is the InChIKey of N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
The InChIKey is AKEWKWHQRCWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-2-18-13(19-6-5-14(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'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide?
N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide has a molecular weight of 305.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(3,3,3-trifluoropropyl)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide is sourced from PubChem (CID 119152973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).