N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

C15H11ClF3N3O3 — CID 126111855

IUPACN-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(Cl)cc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF3N3O3/c1-25-14-5-3-11(16)6-9(14)8-20-21-12-4-2-10(15(17,18)19)7-13(12)22(23)24/h2-8,21H,1H3/b20-8-
InChIKeyKTEQLZQYPUIBHQ-ZBKNUEDVSA-N
MW373.72 g/mol
LogP4.72
Rot. Bonds5

About N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline

N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 126111855) has the molecular formula C15H11ClF3N3O3 and a molecular weight of 373.72 g/mol. Its IUPAC name is N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID126111855
Molecular FormulaC15H11ClF3N3O3
Molecular Weight373.72 g/mol
Exact Mass373.04
IUPAC NameN-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
SMILESCOc1ccc(Cl)cc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClF3N3O3/c1-25-14-5-3-11(16)6-9(14)8-20-21-12-4-2-10(15(17,18)19)7-13(12)22(23)24/h2-8,21H,1H3/b20-8-
InChIKeyKTEQLZQYPUIBHQ-ZBKNUEDVSA-N
XLogP4.72
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.72
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112806
N-[(E)-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126114790
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 7832414
N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111745
N-[(E)-(2-methoxy-4-morpholin-4-ylphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126237051
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071170
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
(NZ)-N-[[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 126083188

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline (CID 126111855) is N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is COc1ccc(Cl)cc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is KTEQLZQYPUIBHQ-ZBKNUEDVSA-N. The full InChI is InChI=1S/C15H11ClF3N3O3/c1-25-14-5-3-11(16)6-9(14)8-20-21-12-4-2-10(15(17,18)19)7-13(12)22(23)24/h2-8,21H,1H3/b20-8-.
What are the key properties of N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline?
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 373.72 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126111855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).