5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine

C14H10BrClF3N3O — CID 144721717

IUPAC5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(Br)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C14H10BrClF3N3O/c15-11-5-22(7-20)13(21)3-8(11)6-23-9-1-2-12(16)10(4-9)14(17,18)19/h1-5,7,20-21H,6H2/b20-7+,21-13+
InChIKeyZRICRJOLSMLLSP-UBAIAJIPSA-N
MW408.61 g/mol
LogP4.44
Rot. Bonds4

About 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine

5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine (PubChem CID 144721717) has the molecular formula C14H10BrClF3N3O and a molecular weight of 408.61 g/mol. Its IUPAC name is 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine.

Molecular Properties

Compound Name5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine
PubChem CID144721717
Molecular FormulaC14H10BrClF3N3O
Molecular Weight408.61 g/mol
Exact Mass406.96
IUPAC Name5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine
SMILES[H]/N=C/n1cc(Br)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H]
InChIInChI=1S/C14H10BrClF3N3O/c15-11-5-22(7-20)13(21)3-8(11)6-23-9-1-2-12(16)10(4-9)14(17,18)19/h1-5,7,20-21H,6H2/b20-7+,21-13+
InChIKeyZRICRJOLSMLLSP-UBAIAJIPSA-N
XLogP4.44
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine?
The IUPAC name of 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine (CID 144721717) is 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine.
What is the SMILES notation for 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine?
The canonical SMILES for 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine is [H]/N=C/n1cc(Br)c(COc2ccc(Cl)c(C(F)(F)F)c2)c/c1=N\[H].
What is the InChIKey of 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine?
The InChIKey is ZRICRJOLSMLLSP-UBAIAJIPSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O/c15-11-5-22(7-20)13(21)3-8(11)6-23-9-1-2-12(16)10(4-9)14(17,18)19/h1-5,7,20-21H,6H2/b20-7+,21-13+.
What are the key properties of 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine?
5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine has a molecular weight of 408.61 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]-1-methanimidoylpyridin-2-imine is sourced from PubChem (CID 144721717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).