1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C12H24F3N3O2 — CID 110973823

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCCOCC(F)(F)F
InChIInChI=1S/C12H24F3N3O2/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18)
InChIKeyHJWWZQXXELTKLH-UHFFFAOYSA-N
MW299.34 g/mol
LogP1.55
Rot. Bonds10

About 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 110973823) has the molecular formula C12H24F3N3O2 and a molecular weight of 299.34 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID110973823
Molecular FormulaC12H24F3N3O2
Molecular Weight299.34 g/mol
Exact Mass299.18
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCCOCC(F)(F)F
InChIInChI=1S/C12H24F3N3O2/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18)
InChIKeyHJWWZQXXELTKLH-UHFFFAOYSA-N
XLogP1.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
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 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 110973823) is 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOC)NCCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is HJWWZQXXELTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3O2/c1-3-16-11(17-6-4-8-19-2)18-7-5-9-20-10-12(13,14)15/h3-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 299.34 g/mol, XLogP of 1.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 110973823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).