1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

C16H24F3N3O2 — CID 111038999

IUPAC1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3N3O2/c1-2-23-9-3-8-21-15(20)22-10-13-4-6-14(7-5-13)11-24-12-16(17,18)19/h4-7H,2-3,8-12H2,1H3,(H3,20,21,22)
InChIKeyGQSXNAOUCYEBIE-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.60
Rot. Bonds10

About 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (PubChem CID 111038999) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
PubChem CID111038999
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3N3O2/c1-2-23-9-3-8-21-15(20)22-10-13-4-6-14(7-5-13)11-24-12-16(17,18)19/h4-7H,2-3,8-12H2,1H3,(H3,20,21,22)
InChIKeyGQSXNAOUCYEBIE-UHFFFAOYSA-N
XLogP2.60
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.60
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-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025701
1-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111025700
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
1-(3-ethoxypropyl)-2-[[4-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111054268
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
1-(3-morpholin-4-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039001
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
1-(4-ethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111039002
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
1-(3-ethoxypropyl)-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053394
2-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111045687
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine (CID 111038999) is 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is CCOCCCN/C(N)=N/Cc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
The InChIKey is GQSXNAOUCYEBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-2-23-9-3-8-21-15(20)22-10-13-4-6-14(7-5-13)11-24-12-16(17,18)19/h4-7H,2-3,8-12H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine has a molecular weight of 347.38 g/mol, XLogP of 2.60, 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-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111038999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).