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

C18H20F3N3O2 — CID 111082519

IUPAC2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H20F3N3O2/c1-12-4-2-6-14(8-12)24-17(22)23-10-15(25)11-26-16-7-3-5-13(9-16)18(19,20)21/h2-9,15,25H,10-11H2,1H3,(H3,22,23,24)
InChIKeyLDSHGBJSLKSDTK-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.18
Rot. Bonds6

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

2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine (PubChem CID 111082519) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
PubChem CID111082519
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H20F3N3O2/c1-12-4-2-6-14(8-12)24-17(22)23-10-15(25)11-26-16-7-3-5-13(9-16)18(19,20)21/h2-9,15,25H,10-11H2,1H3,(H3,22,23,24)
InChIKeyLDSHGBJSLKSDTK-UHFFFAOYSA-N
XLogP3.18
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-(3,4-dimethoxyphenyl)-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082553
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-(3-methoxyphenyl)guanidine
CID 111082657
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111082493
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-phenoxyphenyl)guanidine
CID 111599592
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111082492
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111082503
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine;hydroiodide
CID 111082490
2-(2-hydroxy-3-phenoxypropyl)-1-(3-phenoxyphenyl)guanidine;hydrobromide
CID 167756826
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111097943

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine (CID 111082519) is 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CC(O)COc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine?
The InChIKey is LDSHGBJSLKSDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-4-2-6-14(8-12)24-17(22)23-10-15(25)11-26-16-7-3-5-13(9-16)18(19,20)21/h2-9,15,25H,10-11H2,1H3,(H3,22,23,24).
What are the key properties of 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine?
2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine has a molecular weight of 367.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111082519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).