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

C21H13ClF3N3O6 — CID 70683331

IUPAC(E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccccc1/C=N/OCc1ccccc1Cl
InChIInChI=1S/C21H13ClF3N3O6/c22-16-7-3-1-6-14(16)12-33-26-11-13-5-2-4-8-19(13)34-20-17(27(29)30)9-15(21(23,24)25)10-18(20)28(31)32/h1-11H,12H2/b26-11+
InChIKeyRCWLDIGBMYPXJK-KBKYJPHKSA-N
MW495.80 g/mol
LogP6.52
Rot. Bonds8

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

(E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (PubChem CID 70683331) has the molecular formula C21H13ClF3N3O6 and a molecular weight of 495.80 g/mol. Its IUPAC name is (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound Name(E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
PubChem CID70683331
Molecular FormulaC21H13ClF3N3O6
Molecular Weight495.80 g/mol
Exact Mass495.04
IUPAC Name(E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccccc1/C=N/OCc1ccccc1Cl
InChIInChI=1S/C21H13ClF3N3O6/c22-16-7-3-1-6-14(16)12-33-26-11-13-5-2-4-8-19(13)34-20-17(27(29)30)9-15(21(23,24)25)10-18(20)28(31)32/h1-11H,12H2/b26-11+
InChIKeyRCWLDIGBMYPXJK-KBKYJPHKSA-N
XLogP6.52
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 56.52
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)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The IUPAC name of (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (CID 70683331) is (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The canonical SMILES for (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccccc1/C=N/OCc1ccccc1Cl.
What is the InChIKey of (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The InChIKey is RCWLDIGBMYPXJK-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H13ClF3N3O6/c22-16-7-3-1-6-14(16)12-33-26-11-13-5-2-4-8-19(13)34-20-17(27(29)30)9-15(21(23,24)25)10-18(20)28(31)32/h1-11H,12H2/b26-11+.
What are the key properties of (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
(E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine has a molecular weight of 495.80 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-chlorophenyl)methoxy]-1-[2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 70683331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).