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

C15H12Br2F3N3O — CID 10647935

IUPAC2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H12Br2F3N3O/c1-23(10-3-2-4-11(8-10)24-15(18,19)20)14(21)22-13-7-9(16)5-6-12(13)17/h2-8H,1H3,(H2,21,22)
InChIKeyBUXBTWXPTOYMPE-UHFFFAOYSA-N
MW467.08 g/mol
LogP5.19
Rot. Bonds3

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

2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 10647935) has the molecular formula C15H12Br2F3N3O and a molecular weight of 467.08 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID10647935
Molecular FormulaC15H12Br2F3N3O
Molecular Weight467.08 g/mol
Exact Mass464.93
IUPAC Name2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H12Br2F3N3O/c1-23(10-3-2-4-11(8-10)24-15(18,19)20)14(21)22-13-7-9(16)5-6-12(13)17/h2-8H,1H3,(H2,21,22)
InChIKeyBUXBTWXPTOYMPE-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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 10647935) is 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is CN(/C(N)=N/c1cc(Br)ccc1Br)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is BUXBTWXPTOYMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2F3N3O/c1-23(10-3-2-4-11(8-10)24-15(18,19)20)14(21)22-13-7-9(16)5-6-12(13)17/h2-8H,1H3,(H2,21,22).
What are the key properties of 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-(2,5-dibromophenyl)-1-methyl-1-[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 2-(2,5-dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 10647935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).