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

C9H18F3N3O — CID 111800752

IUPAC2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-2-16-7-3-5-14-8(13)15-6-4-9(10,11)12/h2-7H2,1H3,(H3,13,14,15)
InChIKeyCXHMFWKPVJNBOX-UHFFFAOYSA-N
MW241.26 g/mol
LogP1.27
Rot. Bonds7

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

2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111800752) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine
PubChem CID111800752
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC Name2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine
SMILESCCOCCC/N=C(\N)NCCC(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-2-16-7-3-5-14-8(13)15-6-4-9(10,11)12/h2-7H2,1H3,(H3,13,14,15)
InChIKeyCXHMFWKPVJNBOX-UHFFFAOYSA-N
XLogP1.27
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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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Related Compounds

1-[3-[3-(Diaminomethylideneamino)propoxy]propyl]guanidine
CID 176536674
1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
1-Ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362590
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
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
1-[2-(2,2-Difluoroethoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 103090733
2-[2-(2,2-Difluoroethoxy)ethyl]-1-ethylguanidine
CID 103090734
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
1-Amino-3-(3-ethoxypropyl)-2-(2,2,2-trifluoroethyl)guanidine
CID 104883041

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine (CID 111800752) is 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine is CCOCCC/N=C(\N)NCCC(F)(F)F.
What is the InChIKey of 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CXHMFWKPVJNBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-2-16-7-3-5-14-8(13)15-6-4-9(10,11)12/h2-7H2,1H3,(H3,13,14,15).
What are the key properties of 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine?
2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 241.26 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111800752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).