N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

C21H13Cl2F3N2O3 — CID 126206909

IUPACN-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl2F3N2O3/c1-12-2-4-16(23)10-17(12)27-11-13-8-15(22)5-7-19(13)31-20-6-3-14(21(24,25)26)9-18(20)28(29)30/h2-11H,1H3/b27-11+
InChIKeyJSIIBPANIPWHND-LUOAPIJWSA-N
MW469.25 g/mol
LogP7.77
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (PubChem CID 126206909) has the molecular formula C21H13Cl2F3N2O3 and a molecular weight of 469.25 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
PubChem CID126206909
Molecular FormulaC21H13Cl2F3N2O3
Molecular Weight469.25 g/mol
Exact Mass468.03
IUPAC NameN-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H13Cl2F3N2O3/c1-12-2-4-16(23)10-17(12)27-11-13-8-15(22)5-7-19(13)31-20-6-3-14(21(24,25)26)9-18(20)28(29)30/h2-11H,1H3/b27-11+
InChIKeyJSIIBPANIPWHND-LUOAPIJWSA-N
XLogP7.77
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126214948
1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-phenylmethanimine
CID 126206232
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
N-(5-chloro-2-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126209083
1-[3,5-dibromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126221185
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126207679
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126085104
1-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126218432
(5E)-1-(5-chloro-2-methylphenyl)-5-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126097103
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The IUPAC name of N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (CID 126206909) is N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is Cc1ccc(Cl)cc1/N=C/c1cc(Cl)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The InChIKey is JSIIBPANIPWHND-LUOAPIJWSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O3/c1-12-2-4-16(23)10-17(12)27-11-13-8-15(22)5-7-19(13)31-20-6-3-14(21(24,25)26)9-18(20)28(29)30/h2-11H,1H3/b27-11+.
What are the key properties of N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine has a molecular weight of 469.25 g/mol, XLogP of 7.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 126206909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).