(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine

C21H13ClF3N3O6 — CID 70689633

IUPAC(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1/C=N\OCc1ccccc1
InChIInChI=1S/C21H13ClF3N3O6/c22-16-6-7-19(14(8-16)11-26-33-12-13-4-2-1-3-5-13)34-20-17(27(29)30)9-15(21(23,24)25)10-18(20)28(31)32/h1-11H,12H2/b26-11-
InChIKeyGGLUUYFEYAUXHY-RAWMCFOBSA-N
MW495.80 g/mol
LogP6.52
Rot. Bonds8

About (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine

(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine (PubChem CID 70689633) has the molecular formula C21H13ClF3N3O6 and a molecular weight of 495.80 g/mol. Its IUPAC name is (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine.

Molecular Properties

Compound Name(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine
PubChem CID70689633
Molecular FormulaC21H13ClF3N3O6
Molecular Weight495.80 g/mol
Exact Mass495.04
IUPAC Name(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1/C=N\OCc1ccccc1
InChIInChI=1S/C21H13ClF3N3O6/c22-16-6-7-19(14(8-16)11-26-33-12-13-4-2-1-3-5-13)34-20-17(27(29)30)9-15(21(23,24)25)10-18(20)28(31)32/h1-11H,12H2/b26-11-
InChIKeyGGLUUYFEYAUXHY-RAWMCFOBSA-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 (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?
The IUPAC name of (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine (CID 70689633) is (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine.
What is the SMILES notation for (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?
The canonical SMILES for (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc(Cl)cc1/C=N\OCc1ccccc1.
What is the InChIKey of (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?
The InChIKey is GGLUUYFEYAUXHY-RAWMCFOBSA-N. The full InChI is InChI=1S/C21H13ClF3N3O6/c22-16-6-7-19(14(8-16)11-26-33-12-13-4-2-1-3-5-13)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 (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine?
(Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine 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 (Z)-1-[5-chloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethoxymethanimine is sourced from PubChem (CID 70689633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).