2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol

C13H7Br2F2NO2 — CID 135507486

IUPAC2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2cc(F)cc(F)c2)cc1Br
InChIInChI=1S/C13H7Br2F2NO2/c14-11-1-7(2-12(15)13(11)19)6-18-20-10-4-8(16)3-9(17)5-10/h1-6,19H/b18-6+
InChIKeyQIJVBXPXMFCNPJ-NGYBGAFCSA-N
MW407.01 g/mol
LogP4.61
Rot. Bonds3

About 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol

2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol (PubChem CID 135507486) has the molecular formula C13H7Br2F2NO2 and a molecular weight of 407.01 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol
PubChem CID135507486
Molecular FormulaC13H7Br2F2NO2
Molecular Weight407.01 g/mol
Exact Mass404.88
IUPAC Name2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol
SMILESOc1c(Br)cc(/C=N/Oc2cc(F)cc(F)c2)cc1Br
InChIInChI=1S/C13H7Br2F2NO2/c14-11-1-7(2-12(15)13(11)19)6-18-20-10-4-8(16)3-9(17)5-10/h1-6,19H/b18-6+
InChIKeyQIJVBXPXMFCNPJ-NGYBGAFCSA-N
XLogP4.61
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 54.61
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)-(3,5-difluorophenoxy)iminomethyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol (CID 135507486) is 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol is Oc1c(Br)cc(/C=N/Oc2cc(F)cc(F)c2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol?
The InChIKey is QIJVBXPXMFCNPJ-NGYBGAFCSA-N. The full InChI is InChI=1S/C13H7Br2F2NO2/c14-11-1-7(2-12(15)13(11)19)6-18-20-10-4-8(16)3-9(17)5-10/h1-6,19H/b18-6+.
What are the key properties of 2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol?
2,6-dibromo-4-[(E)-(3,5-difluorophenoxy)iminomethyl]phenol has a molecular weight of 407.01 g/mol, XLogP of 4.61, 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)-(3,5-difluorophenoxy)iminomethyl]phenol is sourced from PubChem (CID 135507486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).