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

C8H16F3N3O — CID 63363233

IUPAC2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCC/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-3-13-7(12)14-4-5-15-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyBHGUYCBYSOITHR-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.88
Rot. Bonds6

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

2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (PubChem CID 63363233) has the molecular formula C8H16F3N3O and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
PubChem CID63363233
Molecular FormulaC8H16F3N3O
Molecular Weight227.23 g/mol
Exact Mass227.12
IUPAC Name2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
SMILESCCC/N=C(\N)NCCOCC(F)(F)F
InChIInChI=1S/C8H16F3N3O/c1-2-3-13-7(12)14-4-5-15-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14)
InChIKeyBHGUYCBYSOITHR-UHFFFAOYSA-N
XLogP0.88
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.88
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 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The IUPAC name of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine (CID 63363233) is 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine.
What is the SMILES notation for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The canonical SMILES for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is CCC/N=C(\N)NCCOCC(F)(F)F.
What is the InChIKey of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
The InChIKey is BHGUYCBYSOITHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N3O/c1-2-3-13-7(12)14-4-5-15-6-8(9,10)11/h2-6H2,1H3,(H3,12,13,14).
What are the key properties of 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine?
2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine has a molecular weight of 227.23 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine is sourced from PubChem (CID 63363233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).