1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine

C15H11BrFNO3 — CID 3785125

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine
SMILESFc1ccccc1CON=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H11BrFNO3/c16-12-6-15-14(19-9-20-15)5-11(12)7-18-21-8-10-3-1-2-4-13(10)17/h1-7H,8-9H2
InChIKeyDFZYGMGGCAMGER-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.87
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine (PubChem CID 3785125) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine
PubChem CID3785125
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine
SMILESFc1ccccc1CON=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C15H11BrFNO3/c16-12-6-15-14(19-9-20-15)5-11(12)7-18-21-8-10-3-1-2-4-13(10)17/h1-7H,8-9H2
InChIKeyDFZYGMGGCAMGER-UHFFFAOYSA-N
XLogP3.87
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine (CID 3785125) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine is Fc1ccccc1CON=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine?
The InChIKey is DFZYGMGGCAMGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-12-6-15-14(19-9-20-15)5-11(12)7-18-21-8-10-3-1-2-4-13(10)17/h1-7H,8-9H2.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine has a molecular weight of 352.16 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine is sourced from PubChem (CID 3785125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).