2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol

C14H8Br2F3NO2 — CID 135481000

IUPAC2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H8Br2F3NO2/c15-11-4-8(5-12(16)13(11)21)7-20-22-10-3-1-2-9(6-10)14(17,18)19/h1-7,21H/b20-7+
InChIKeyYKGCZLGARRCNGF-IFRROFPPSA-N
MW439.03 g/mol
LogP5.35
Rot. Bonds3

About 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol

2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol (PubChem CID 135481000) has the molecular formula C14H8Br2F3NO2 and a molecular weight of 439.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol
PubChem CID135481000
Molecular FormulaC14H8Br2F3NO2
Molecular Weight439.03 g/mol
Exact Mass436.89
IUPAC Name2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1Br
InChIInChI=1S/C14H8Br2F3NO2/c15-11-4-8(5-12(16)13(11)21)7-20-22-10-3-1-2-9(6-10)14(17,18)19/h1-7,21H/b20-7+
InChIKeyYKGCZLGARRCNGF-IFRROFPPSA-N
XLogP5.35
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.03
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
CID 135421329
2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol
CID 135507486
2,6-dibromo-4-[(E)-2-(3-hydroxyphenyl)ethenyl]phenol
CID 45257937
2,6-dibromo-4-[(E)-phenoxyiminomethyl]phenol
CID 135494554
3,5-Dibromo-4-hydroxy-benzaldehyde O-methyl-oxime
CID 136110929
(E)-1-(3,5-dibromo-4-methylphenyl)-N-[3-(trifluoromethyl)phenoxy]methanimine
CID 59021937
(Z)-1-(3,5-dibromo-4-methylphenyl)-N-[3-(trifluoromethyl)phenoxy]methanimine
CID 90999728
2,6-Dibromo-4-[(3,5-difluorophenoxy)iminomethyl]phenol
CID 136652784
buta-1,3-diene;2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
CID 143150420
2,4-dibromo-6-[(E)-(2-fluorophenyl)methoxyiminomethyl]phenol
CID 136230386
2,6-Dibromo-4-((hydroxyamino)methylene)cyclohexa-2,5-dien-1-one
CID 2735944
3,5-Dibromo-4-hydroxybenzaldehyde oxime
CID 135445573

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol (CID 135481000) is 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol is Oc1c(Br)cc(/C=N/Oc2cccc(C(F)(F)F)c2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The InChIKey is YKGCZLGARRCNGF-IFRROFPPSA-N. The full InChI is InChI=1S/C14H8Br2F3NO2/c15-11-4-8(5-12(16)13(11)21)7-20-22-10-3-1-2-9(6-10)14(17,18)19/h1-7,21H/b20-7+.
What are the key properties of 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol?
2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol has a molecular weight of 439.03 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(E)-[3-(trifluoromethyl)phenoxy]iminomethyl]phenol is sourced from PubChem (CID 135481000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).