1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

C13H27F3N4 — CID 109473273

IUPAC1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN(CC)CCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C13H27F3N4/c1-4-10-20(6-3)11-9-19-12(17-5-2)18-8-7-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyYNMJUQCHEPUBQZ-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.23
Rot. Bonds9

About 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473273) has the molecular formula C13H27F3N4 and a molecular weight of 296.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473273
Molecular FormulaC13H27F3N4
Molecular Weight296.38 g/mol
Exact Mass296.22
IUPAC Name1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCCN(CC)CCN/C(=N/CCC(F)(F)F)NCC
InChIInChI=1S/C13H27F3N4/c1-4-10-20(6-3)11-9-19-12(17-5-2)18-8-7-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyYNMJUQCHEPUBQZ-UHFFFAOYSA-N
XLogP2.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109473273) is 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCCN(CC)CCN/C(=N/CCC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is YNMJUQCHEPUBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4/c1-4-10-20(6-3)11-9-19-12(17-5-2)18-8-7-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 296.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).