1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C18H25F6N3O2 — CID 111856938

IUPAC1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCOCC(F)(F)F
InChIInChI=1S/C18H25F6N3O2/c1-2-25-16(26-8-3-9-28-12-17(19,20)21)27-10-14-4-6-15(7-5-14)11-29-13-18(22,23)24/h4-7H,2-3,8-13H2,1H3,(H2,25,26,27)
InChIKeyDTIUUKOPMAQLLD-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.79
Rot. Bonds11

About 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111856938) has the molecular formula C18H25F6N3O2 and a molecular weight of 429.41 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111856938
Molecular FormulaC18H25F6N3O2
Molecular Weight429.41 g/mol
Exact Mass429.19
IUPAC Name1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCOCC(F)(F)F
InChIInChI=1S/C18H25F6N3O2/c1-2-25-16(26-8-3-9-28-12-17(19,20)21)27-10-14-4-6-15(7-5-14)11-29-13-18(22,23)24/h4-7H,2-3,8-13H2,1H3,(H2,25,26,27)
InChIKeyDTIUUKOPMAQLLD-UHFFFAOYSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.79
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-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111402443
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714
1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420597
1-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111870920
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111644220
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-(3-ethoxypropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111038999

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111856938) is 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCCOCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is DTIUUKOPMAQLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F6N3O2/c1-2-25-16(26-8-3-9-28-12-17(19,20)21)27-10-14-4-6-15(7-5-14)11-29-13-18(22,23)24/h4-7H,2-3,8-13H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 429.41 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111856938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).