N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

C21H14ClF3N2O3 — CID 126207679

IUPACN-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCc1ccc(/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-13-5-7-16(11-18(13)22)26-12-14-3-2-4-17(9-14)30-20-8-6-15(21(23,24)25)10-19(20)27(28)29/h2-12H,1H3/b26-12+
InChIKeyNEISKBLSVYQFTP-RPPGKUMJSA-N
MW434.80 g/mol
LogP7.12
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine

N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (PubChem CID 126207679) has the molecular formula C21H14ClF3N2O3 and a molecular weight of 434.80 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
PubChem CID126207679
Molecular FormulaC21H14ClF3N2O3
Molecular Weight434.80 g/mol
Exact Mass434.06
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
SMILESCc1ccc(/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C21H14ClF3N2O3/c1-13-5-7-16(11-18(13)22)26-12-14-3-2-4-17(9-14)30-20-8-6-15(21(23,24)25)10-19(20)27(28)29/h2-12H,1H3/b26-12+
InChIKeyNEISKBLSVYQFTP-RPPGKUMJSA-N
XLogP7.12
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 57.12
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

1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
1-[3-chloro-5-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206827
N-(3-chloro-4-methylphenyl)-1-[4-(2,4-dinitrophenoxy)phenyl]methanimine
CID 126220781
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
1-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126216100
N-(5-chloro-2-methylphenyl)-1-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126206909
N-(5-chloro-2-methylphenyl)-1-[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine
CID 126214948
N-(3-chloro-4-methylphenyl)-1-[3-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126206312
1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-N-phenylmethanimine
CID 154395079
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
(5E)-3-methyl-5-[[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126347913
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine (CID 126207679) is N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is Cc1ccc(/N=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
The InChIKey is NEISKBLSVYQFTP-RPPGKUMJSA-N. The full InChI is InChI=1S/C21H14ClF3N2O3/c1-13-5-7-16(11-18(13)22)26-12-14-3-2-4-17(9-14)30-20-8-6-15(21(23,24)25)10-19(20)27(28)29/h2-12H,1H3/b26-12+.
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine?
N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine has a molecular weight of 434.80 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanimine is sourced from PubChem (CID 126207679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).