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

C21H13Cl3F3NO — CID 123157802

IUPAC1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
SMILESFC(F)(F)c1ccc(Cl)cc1C(=NOCc1ccc(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
InChIKeyVYBCYVRFXOYSFA-UHFFFAOYSA-N
MW458.69 g/mol
LogP7.63
Rot. Bonds5

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

1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine (PubChem CID 123157802) has the molecular formula C21H13Cl3F3NO and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
PubChem CID123157802
Molecular FormulaC21H13Cl3F3NO
Molecular Weight458.69 g/mol
Exact Mass457.00
IUPAC Name1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine
SMILESFC(F)(F)c1ccc(Cl)cc1C(=NOCc1ccc(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
InChIKeyVYBCYVRFXOYSFA-UHFFFAOYSA-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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Related Compounds

4-(4-chlorophenyl)-1H-2,3-benzoxazine
CID 11402268
4-(3,4-dichlorophenyl)-1H-2,3-benzoxazine
CID 76327006
4-(3-chloro-4-fluorophenyl)-1H-2,3-benzoxazine
CID 76327023
1-(4-chlorophenyl)-N-[(2,3,4,5,6-pentamethylphenyl)methoxy]-1-phenylmethanimine
CID 2803433
(Z)-1-(4-chlorophenyl)-N-[(2,3,4,5,6-pentamethylphenyl)methoxy]-1-phenylmethanimine
CID 5713486
8-chloro-4-(3-chloro-4-fluorophenyl)-1H-2,3-benzoxazine
CID 76308891
4-(3-chlorophenyl)-1H-2,3-benzoxazine
CID 76308892
4-(2-chlorophenyl)-1H-2,3-benzoxazine
CID 76312590
4-(3-chloro-4-fluorophenyl)-6-fluoro-1H-2,3-benzoxazine
CID 76316093
4-(2,3-dichlorophenyl)-1H-2,3-benzoxazine
CID 76319808
7-chloro-4-(3-chloro-4-fluorophenyl)-1H-2,3-benzoxazine
CID 76319824
4-(2,5-dichlorophenyl)-1H-2,3-benzoxazine
CID 76323457

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine (CID 123157802) is 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine is FC(F)(F)c1ccc(Cl)cc1C(=NOCc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
The InChIKey is VYBCYVRFXOYSFA-UHFFFAOYSA-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.
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine?
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 1-[5-chloro-2-(trifluoromethyl)phenyl]-N-[(2,4-dichlorophenyl)methoxy]-1-phenylmethanimine is sourced from PubChem (CID 123157802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).