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

C9H18F3N3O — CID 63363235

IUPAC1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-8(2,3)15-7(13)14-4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H3,13,14,15)
InChIKeyYICJNTJVMGJBEB-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.27
Rot. Bonds4

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

1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 63363235) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID63363235
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCC(C)(C)N/C(N)=N/CCOCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-8(2,3)15-7(13)14-4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H3,13,14,15)
InChIKeyYICJNTJVMGJBEB-UHFFFAOYSA-N
XLogP1.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.27
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-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 63363235) is 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CC(C)(C)N/C(N)=N/CCOCC(F)(F)F.
What is the InChIKey of 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is YICJNTJVMGJBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-8(2,3)15-7(13)14-4-5-16-6-9(10,11)12/h4-6H2,1-3H3,(H3,13,14,15).
What are the key properties of 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 241.26 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 63363235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).