1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine

C7H14F3N3O — CID 63362590

IUPAC1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCN/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-2-12-6(11)13-3-4-14-5-7(8,9)10/h2-5H2,1H3,(H3,11,12,13)
InChIKeyJDJVYATVCVBZMB-UHFFFAOYSA-N
MW213.20 g/mol
LogP0.49
Rot. Bonds5

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

1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 63362590) has the molecular formula C7H14F3N3O and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID63362590
Molecular FormulaC7H14F3N3O
Molecular Weight213.20 g/mol
Exact Mass213.11
IUPAC Name1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCN/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C7H14F3N3O/c1-2-12-6(11)13-3-4-14-5-7(8,9)10/h2-5H2,1H3,(H3,11,12,13)
InChIKeyJDJVYATVCVBZMB-UHFFFAOYSA-N
XLogP0.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 63362590) is 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CCN/C(N)=N/CCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is JDJVYATVCVBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N3O/c1-2-12-6(11)13-3-4-14-5-7(8,9)10/h2-5H2,1H3,(H3,11,12,13).
What are the key properties of 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 213.20 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 63362590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).