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

C10H20F3N3O — CID 111057684

IUPAC1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-3-16(4-2)9(14)15-6-5-7-17-8-10(11,12)13/h3-8H2,1-2H3,(H2,14,15)
InChIKeyLGRKDVVJUFCLAG-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.61
Rot. Bonds7

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

1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111057684) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111057684
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC Name1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN(CC)/C(N)=N/CCCOCC(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-3-16(4-2)9(14)15-6-5-7-17-8-10(11,12)13/h3-8H2,1-2H3,(H2,14,15)
InChIKeyLGRKDVVJUFCLAG-UHFFFAOYSA-N
XLogP1.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
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

2-(3-cyclohexylpropyl)-1,1-diethylguanidine
CID 111062808
1,3-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110914981
1,1-diethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111035992
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
1,1-diethyl-2-[3-(4-fluorophenoxy)propyl]guanidine
CID 111088233
1,1-diethyl-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111099400
1-phenyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110914988
1-tert-butyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 110964776
1,3-bis(2,2,2-trifluoroethoxy)propane
CID 57255720
1-butyl-1-ethyl-2-propylguanidine
CID 62360301
ethane;1-(2,2,2-trifluoroethoxy)butane
CID 170752039
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111057684) is 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN(CC)/C(N)=N/CCCOCC(F)(F)F.
What is the InChIKey of 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is LGRKDVVJUFCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-3-16(4-2)9(14)15-6-5-7-17-8-10(11,12)13/h3-8H2,1-2H3,(H2,14,15).
What are the key properties of 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 255.28 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111057684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).