(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine

C21H12BrClF3N3O6 — CID 70687575

IUPAC(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N/OCc1ccccc1Cl
InChIInChI=1S/C21H12BrClF3N3O6/c22-15-5-6-19(13(7-15)10-27-34-11-12-3-1-2-4-16(12)23)35-20-17(28(30)31)8-14(21(24,25)26)9-18(20)29(32)33/h1-10H,11H2/b27-10+
InChIKeyASHKBJQHPZTWNF-YPXUMCKCSA-N
MW574.69 g/mol
LogP7.28
Rot. Bonds8

About (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine

(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine (PubChem CID 70687575) has the molecular formula C21H12BrClF3N3O6 and a molecular weight of 574.69 g/mol. Its IUPAC name is (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine
PubChem CID70687575
Molecular FormulaC21H12BrClF3N3O6
Molecular Weight574.69 g/mol
Exact Mass572.96
IUPAC Name(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N/OCc1ccccc1Cl
InChIInChI=1S/C21H12BrClF3N3O6/c22-15-5-6-19(13(7-15)10-27-34-11-12-3-1-2-4-16(12)23)35-20-17(28(30)31)8-14(21(24,25)26)9-18(20)29(32)33/h1-10H,11H2/b27-10+
InChIKeyASHKBJQHPZTWNF-YPXUMCKCSA-N
XLogP7.28
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine (CID 70687575) is (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Br)cc1/C=N/OCc1ccccc1Cl.
What is the InChIKey of (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine?
The InChIKey is ASHKBJQHPZTWNF-YPXUMCKCSA-N. The full InChI is InChI=1S/C21H12BrClF3N3O6/c22-15-5-6-19(13(7-15)10-27-34-11-12-3-1-2-4-16(12)23)35-20-17(28(30)31)8-14(21(24,25)26)9-18(20)29(32)33/h1-10H,11H2/b27-10+.
What are the key properties of (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine?
(E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine has a molecular weight of 574.69 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-bromo-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-chlorophenyl)methoxy]methanimine is sourced from PubChem (CID 70687575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).