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

C11H22F3N3O2 — CID 111057696

IUPAC1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCOCCCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-2-18-7-3-5-16-10(15)17-6-4-8-19-9-11(12,13)14/h2-9H2,1H3,(H3,15,16,17)
InChIKeyJRIDCDULALQKQY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.29
Rot. Bonds10

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

1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057696) has the molecular formula C11H22F3N3O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057696
Molecular FormulaC11H22F3N3O2
Molecular Weight285.31 g/mol
Exact Mass285.17
IUPAC Name1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCOCCCN/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C11H22F3N3O2/c1-2-18-7-3-5-16-10(15)17-6-4-8-19-9-11(12,13)14/h2-9H2,1H3,(H3,15,16,17)
InChIKeyJRIDCDULALQKQY-UHFFFAOYSA-N
XLogP1.29
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415
1-[2-(2-Methoxyethoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471696
1-[2-(2-Methoxyethoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471697
1-Ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472272

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057696) is 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCOCCCN/C(N)=N/CCCOCC(F)(F)F.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is JRIDCDULALQKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2/c1-2-18-7-3-5-16-10(15)17-6-4-8-19-9-11(12,13)14/h2-9H2,1H3,(H3,15,16,17).
What are the key properties of 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 285.31 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).