1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine

C15H12Br2F3N3O — CID 18752001

IUPAC1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1cccc(OC(F)(F)F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H12Br2F3N3O/c1-23(13-7-9(16)5-6-12(13)17)14(21)22-10-3-2-4-11(8-10)24-15(18,19)20/h2-8H,1H3,(H2,21,22)
InChIKeyZXFOTGIUXOOMBR-UHFFFAOYSA-N
MW467.08 g/mol
LogP5.19
Rot. Bonds3

About 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine

1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 18752001) has the molecular formula C15H12Br2F3N3O and a molecular weight of 467.08 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID18752001
Molecular FormulaC15H12Br2F3N3O
Molecular Weight467.08 g/mol
Exact Mass464.93
IUPAC Name1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1cccc(OC(F)(F)F)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H12Br2F3N3O/c1-23(13-7-9(16)5-6-12(13)17)14(21)22-10-3-2-4-11(8-10)24-15(18,19)20/h2-8H,1H3,(H2,21,22)
InChIKeyZXFOTGIUXOOMBR-UHFFFAOYSA-N
XLogP5.19
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.08
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,5-dibromophenyl)-1-methyl-2-(3-methylsulfonylphenyl)guanidine
CID 22120133
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
4-bromo-2-[[3-(trifluoromethoxy)phenyl]iminomethyl]phenol
CID 135657402
1-(2-bromo-5-ethylsulfanylphenyl)-1-methyl-2-(3-methylsulfanylphenyl)guanidine
CID 18751849
4-methyl-N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]piperazine-1-carboximidamide
CID 121358281
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 156631545
N'-[N'-[3-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 172828470
2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751574
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 123341497
N'-[4-bromo-2-(trifluoromethoxy)phenyl]ethanimidamide
CID 103193628
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine (CID 18752001) is 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine is CN(/C(N)=N/c1cccc(OC(F)(F)F)c1)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is ZXFOTGIUXOOMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F3N3O/c1-23(13-7-9(16)5-6-12(13)17)14(21)22-10-3-2-4-11(8-10)24-15(18,19)20/h2-8H,1H3,(H2,21,22).
What are the key properties of 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 467.08 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 18752001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).