(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine

C13H13BrFNO2 — CID 145469877

IUPAC(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine
SMILESC=C/C(=C\C(C)=N\OC)Oc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-4-11(7-9(2)16-17-3)18-13-6-5-10(14)8-12(13)15/h4-8H,1H2,2-3H3/b11-7+,16-9+
InChIKeySGFTYCPHLKWPPB-RVTOWZEQSA-N
MW314.15 g/mol
LogP4.06
Rot. Bonds5

About (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine

(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine (PubChem CID 145469877) has the molecular formula C13H13BrFNO2 and a molecular weight of 314.15 g/mol. Its IUPAC name is (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine
PubChem CID145469877
Molecular FormulaC13H13BrFNO2
Molecular Weight314.15 g/mol
Exact Mass313.01
IUPAC Name(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine
SMILESC=C/C(=C\C(C)=N\OC)Oc1ccc(Br)cc1F
InChIInChI=1S/C13H13BrFNO2/c1-4-11(7-9(2)16-17-3)18-13-6-5-10(14)8-12(13)15/h4-8H,1H2,2-3H3/b11-7+,16-9+
InChIKeySGFTYCPHLKWPPB-RVTOWZEQSA-N
XLogP4.06
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.15
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine?
The IUPAC name of (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine (CID 145469877) is (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine.
What is the SMILES notation for (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine?
The canonical SMILES for (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine is C=C/C(=C\C(C)=N\OC)Oc1ccc(Br)cc1F.
What is the InChIKey of (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine?
The InChIKey is SGFTYCPHLKWPPB-RVTOWZEQSA-N. The full InChI is InChI=1S/C13H13BrFNO2/c1-4-11(7-9(2)16-17-3)18-13-6-5-10(14)8-12(13)15/h4-8H,1H2,2-3H3/b11-7+,16-9+.
What are the key properties of (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine?
(E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine has a molecular weight of 314.15 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3E)-4-(4-bromo-2-fluorophenoxy)-N-methoxyhexa-3,5-dien-2-imine is sourced from PubChem (CID 145469877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).