2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C11H22F3N3O — CID 111778471

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCOCC)NCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-15-10(16-7-5-9-18-4-2)17-8-6-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyNBBAVFXRLIFTBY-UHFFFAOYSA-N
MW269.31 g/mol
LogP1.92
Rot. Bonds8

About 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111778471) has the molecular formula C11H22F3N3O and a molecular weight of 269.31 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111778471
Molecular FormulaC11H22F3N3O
Molecular Weight269.31 g/mol
Exact Mass269.17
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCCOCC)NCCC(F)(F)F
InChIInChI=1S/C11H22F3N3O/c1-3-15-10(16-7-5-9-18-4-2)17-8-6-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17)
InChIKeyNBBAVFXRLIFTBY-UHFFFAOYSA-N
XLogP1.92
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 51.92
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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Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111547876
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988330
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-ethyl-2-(3-phenoxypropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778957
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111160875
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224305

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111778471) is 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCCOCC)NCCC(F)(F)F.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is NBBAVFXRLIFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O/c1-3-15-10(16-7-5-9-18-4-2)17-8-6-11(12,13)14/h3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 269.31 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111778471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).