(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine

C21H11Cl2F4N3O6 — CID 70685436

IUPAC(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1F
InChIInChI=1S/C21H11Cl2F4N3O6/c22-14-5-12(9-28-35-10-11-3-1-2-4-16(11)24)19(15(23)8-14)36-20-17(29(31)32)6-13(21(25,26)27)7-18(20)30(33)34/h1-9H,10H2/b28-9-
InChIKeyDGZRJRFUGQEJQN-BMWVXGTQSA-N
MW548.23 g/mol
LogP7.31
Rot. Bonds8

About (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine

(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine (PubChem CID 70685436) has the molecular formula C21H11Cl2F4N3O6 and a molecular weight of 548.23 g/mol. Its IUPAC name is (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine.

Molecular Properties

Compound Name(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine
PubChem CID70685436
Molecular FormulaC21H11Cl2F4N3O6
Molecular Weight548.23 g/mol
Exact Mass547.00
IUPAC Name(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1F
InChIInChI=1S/C21H11Cl2F4N3O6/c22-14-5-12(9-28-35-10-11-3-1-2-4-16(11)24)19(15(23)8-14)36-20-17(29(31)32)6-13(21(25,26)27)7-18(20)30(33)34/h1-9H,10H2/b28-9-
InChIKeyDGZRJRFUGQEJQN-BMWVXGTQSA-N
XLogP7.31
TPSA117.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 57.31
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-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine?
The IUPAC name of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine (CID 70685436) is (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine.
What is the SMILES notation for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine?
The canonical SMILES for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1c(Cl)cc(Cl)cc1/C=N\OCc1ccccc1F.
What is the InChIKey of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine?
The InChIKey is DGZRJRFUGQEJQN-BMWVXGTQSA-N. The full InChI is InChI=1S/C21H11Cl2F4N3O6/c22-14-5-12(9-28-35-10-11-3-1-2-4-16(11)24)19(15(23)8-14)36-20-17(29(31)32)6-13(21(25,26)27)7-18(20)30(33)34/h1-9H,10H2/b28-9-.
What are the key properties of (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine?
(Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine has a molecular weight of 548.23 g/mol, XLogP of 7.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3,5-dichloro-2-[2,6-dinitro-4-(trifluoromethyl)phenoxy]phenyl]-N-[(2-fluorophenyl)methoxy]methanimine is sourced from PubChem (CID 70685436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).