1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H28F3N3O — CID 111160875

IUPAC1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCCCN/C(=N/CCCOCC(F)(F)F)NCC
InChIInChI=1S/C14H28F3N3O/c1-3-5-6-7-9-19-13(18-4-2)20-10-8-11-21-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyDGPFXFQZTRSFQI-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.09
Rot. Bonds11

About 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111160875) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111160875
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCCCCCN/C(=N/CCCOCC(F)(F)F)NCC
InChIInChI=1S/C14H28F3N3O/c1-3-5-6-7-9-19-13(18-4-2)20-10-8-11-21-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20)
InChIKeyDGPFXFQZTRSFQI-UHFFFAOYSA-N
XLogP3.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.09
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

1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1-ethyl-2-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111226656
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964776
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-(3-phenylpropyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111199186
2-(3-ethoxypropyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778471
2-(3-cyclopropylpropyl)-1-ethyl-3-pentylguanidine
CID 111792061

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111160875) is 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCCCCCN/C(=N/CCCOCC(F)(F)F)NCC.
What is the InChIKey of 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is DGPFXFQZTRSFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c1-3-5-6-7-9-19-13(18-4-2)20-10-8-11-21-12-14(15,16)17/h3-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 311.39 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111160875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).