2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine

C18H20F3N3O3 — CID 111082657

IUPAC2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H20F3N3O3/c1-26-16-4-2-3-13(9-16)24-17(22)23-10-14(25)11-27-15-7-5-12(6-8-15)18(19,20)21/h2-9,14,25H,10-11H2,1H3,(H3,22,23,24)
InChIKeySTPSHUOSBGTKOS-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.88
Rot. Bonds7

About 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine

2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111082657) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111082657
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H20F3N3O3/c1-26-16-4-2-3-13(9-16)24-17(22)23-10-14(25)11-27-15-7-5-12(6-8-15)18(19,20)21/h2-9,14,25H,10-11H2,1H3,(H3,22,23,24)
InChIKeySTPSHUOSBGTKOS-UHFFFAOYSA-N
XLogP2.88
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
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-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
CID 111082519
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
1-(3,4-dimethoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111082621
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine;hydroiodide
CID 111082642
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine (CID 111082657) is 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/CC(O)COc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is STPSHUOSBGTKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-26-16-4-2-3-13(9-16)24-17(22)23-10-14(25)11-27-15-7-5-12(6-8-15)18(19,20)21/h2-9,14,25H,10-11H2,1H3,(H3,22,23,24).
What are the key properties of 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine?
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 383.37 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111082657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).