1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine

C15H9F3N2O4 — CID 689215

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1C(F)(F)F)OCO2
InChIInChI=1S/C15H9F3N2O4/c16-15(17,18)10-3-1-2-4-11(10)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+
InChIKeyYOIYKBSJEGYGHI-FBCYGCLPSA-N
MW338.24 g/mol
LogP4.09
Rot. Bonds3

About 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine

1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine (PubChem CID 689215) has the molecular formula C15H9F3N2O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine
PubChem CID689215
Molecular FormulaC15H9F3N2O4
Molecular Weight338.24 g/mol
Exact Mass338.05
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1C(F)(F)F)OCO2
InChIInChI=1S/C15H9F3N2O4/c16-15(17,18)10-3-1-2-4-11(10)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+
InChIKeyYOIYKBSJEGYGHI-FBCYGCLPSA-N
XLogP4.09
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine (CID 689215) is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1C(F)(F)F)OCO2.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine?
The InChIKey is YOIYKBSJEGYGHI-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H9F3N2O4/c16-15(17,18)10-3-1-2-4-11(10)19-7-9-5-13-14(24-8-23-13)6-12(9)20(21)22/h1-7H,8H2/b19-7+.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine?
1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine has a molecular weight of 338.24 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 689215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).