2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

C17H20F3N3O2S — CID 111048186

IUPAC2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cc(C/N=C(\N)NCCc2cccs2)ccc1OCC(F)(F)F
InChIInChI=1S/C17H20F3N3O2S/c1-24-15-9-12(4-5-14(15)25-11-17(18,19)20)10-23-16(21)22-7-6-13-3-2-8-26-13/h2-5,8-9H,6-7,10-11H2,1H3,(H3,21,22,23)
InChIKeyYXJMIPXFZVLVEP-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.34
Rot. Bonds8

About 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111048186) has the molecular formula C17H20F3N3O2S and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111048186
Molecular FormulaC17H20F3N3O2S
Molecular Weight387.43 g/mol
Exact Mass387.12
IUPAC Name2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCOc1cc(C/N=C(\N)NCCc2cccs2)ccc1OCC(F)(F)F
InChIInChI=1S/C17H20F3N3O2S/c1-24-15-9-12(4-5-14(15)25-11-17(18,19)20)10-23-16(21)22-7-6-13-3-2-8-26-13/h2-5,8-9H,6-7,10-11H2,1H3,(H3,21,22,23)
InChIKeyYXJMIPXFZVLVEP-UHFFFAOYSA-N
XLogP3.34
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101141
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111048172
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111812324
1-tert-butyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048173
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
N-ethyl-2-[4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-2-methoxyphenoxy]acetamide;hydroiodide
CID 111351075
1-cyclopropyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110916048
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805144

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111048186) is 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is COc1cc(C/N=C(\N)NCCc2cccs2)ccc1OCC(F)(F)F.
What is the InChIKey of 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is YXJMIPXFZVLVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S/c1-24-15-9-12(4-5-14(15)25-11-17(18,19)20)10-23-16(21)22-7-6-13-3-2-8-26-13/h2-5,8-9H,6-7,10-11H2,1H3,(H3,21,22,23).
What are the key properties of 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 387.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).