(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine

C21H13Cl3F3NO — CID 88957316

IUPAC(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
SMILESFC(F)(F)c1ccc(Cl)cc1/C(=N/OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H13Cl3F3NO/c22-15-8-9-18(21(25,26)27)17(10-15)20(13-4-2-1-3-5-13)28-29-12-14-6-7-16(23)11-19(14)24/h1-11H,12H2/b28-20+
InChIKeyVYBCYVRFXOYSFA-VFCFBJKWSA-N
MW458.69 g/mol
LogP7.63
Rot. Bonds5

About (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine

(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine (PubChem CID 88957316) has the molecular formula C21H13Cl3F3NO and a molecular weight of 458.69 g/mol. Its IUPAC name is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine.

Molecular Properties

Compound Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
PubChem CID88957316
Molecular FormulaC21H13Cl3F3NO
Molecular Weight458.69 g/mol
Exact Mass457.00
IUPAC Name(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
SMILESFC(F)(F)c1ccc(Cl)cc1/C(=N/OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H13Cl3F3NO/c22-15-8-9-18(21(25,26)27)17(10-15)20(13-4-2-1-3-5-13)28-29-12-14-6-7-16(23)11-19(14)24/h1-11H,12H2/b28-20+
InChIKeyVYBCYVRFXOYSFA-VFCFBJKWSA-N
XLogP7.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The IUPAC name of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine (CID 88957316) is (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine.
What is the SMILES notation for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The canonical SMILES for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine is FC(F)(F)c1ccc(Cl)cc1/C(=N/OCc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The InChIKey is VYBCYVRFXOYSFA-VFCFBJKWSA-N. The full InChI is InChI=1S/C21H13Cl3F3NO/c22-15-8-9-18(21(25,26)27)17(10-15)20(13-4-2-1-3-5-13)28-29-12-14-6-7-16(23)11-19(14)24/h1-11H,12H2/b28-20+.
What are the key properties of (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
(E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine has a molecular weight of 458.69 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine is sourced from PubChem (CID 88957316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).