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

C14H8Br2F3NO2 — CID 135421329

IUPAC2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C14H8Br2F3NO2/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19/h1-7,21H/b20-7+
InChIKeyFSZAJACMKKDWAX-IFRROFPPSA-N
MW439.03 g/mol
LogP5.35
Rot. Bonds3

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

2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol (PubChem CID 135421329) has the molecular formula C14H8Br2F3NO2 and a molecular weight of 439.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
PubChem CID135421329
Molecular FormulaC14H8Br2F3NO2
Molecular Weight439.03 g/mol
Exact Mass436.89
IUPAC Name2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br
InChIInChI=1S/C14H8Br2F3NO2/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19/h1-7,21H/b20-7+
InChIKeyFSZAJACMKKDWAX-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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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol (CID 135421329) is 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol is Oc1c(Br)cc(/C=N/Oc2ccccc2C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
The InChIKey is FSZAJACMKKDWAX-IFRROFPPSA-N. The full InChI is InChI=1S/C14H8Br2F3NO2/c15-10-5-8(6-11(16)13(10)21)7-20-22-12-4-2-1-3-9(12)14(17,18)19/h1-7,21H/b20-7+.
What are the key properties of 2,6-dibromo-4-[(E)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol?
2,6-dibromo-4-[(E)-[2-(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)-[2-(trifluoromethyl)phenoxy]iminomethyl]phenol is sourced from PubChem (CID 135421329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).