1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C16H16F3N3O2 — CID 111037926

IUPAC1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2/c1-23-13-8-6-12(7-9-13)22-15(20)21-10-11-4-2-3-5-14(11)24-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22)
InChIKeyOQUYRRGWTADAPI-UHFFFAOYSA-N
MW339.32 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111037926) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111037926
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1
InChIInChI=1S/C16H16F3N3O2/c1-23-13-8-6-12(7-9-13)22-15(20)21-10-11-4-2-3-5-14(11)24-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22)
InChIKeyOQUYRRGWTADAPI-UHFFFAOYSA-N
XLogP3.52
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 53.52
H-Bond Donors ≤ 52
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-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(4-methoxyphenyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031398
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111812917
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111036298
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111053050
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
1-(3-methoxyphenyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111076988
1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111045160
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111037926) is 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2ccccc2OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is OQUYRRGWTADAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-23-13-8-6-12(7-9-13)22-15(20)21-10-11-4-2-3-5-14(11)24-16(17,18)19/h2-9H,10H2,1H3,(H3,20,21,22).
What are the key properties of 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 339.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111037926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).