N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C17H13BrF3N3O4 — CID 21209430

IUPACN-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(Br)cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrF3N3O4/c1-28-16-13(18)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(19,20)21/h2-7,9H,8H2,1H3,(H,23,25)/b22-9+
InChIKeyWOPWQWGWTYHSHV-LSFURLLWSA-N
MW460.21 g/mol
LogP4.08
Rot. Bonds6

About N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 21209430) has the molecular formula C17H13BrF3N3O4 and a molecular weight of 460.21 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID21209430
Molecular FormulaC17H13BrF3N3O4
Molecular Weight460.21 g/mol
Exact Mass459.00
IUPAC NameN-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(Br)cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrF3N3O4/c1-28-16-13(18)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(19,20)21/h2-7,9H,8H2,1H3,(H,23,25)/b22-9+
InChIKeyWOPWQWGWTYHSHV-LSFURLLWSA-N
XLogP4.08
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.21
LogP ≤ 54.08
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-Methoxy-phenyl)-acetic acid (3-bromo-2-hydroxy-5-nitro-benzylidene)-hydrazide
CID 135529651
N'-[(E)-(4-methoxy-3-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 9556971
3-bromo-N'-[(1E)-1-(4-methoxy-3-nitrophenyl)ethylidene]benzohydrazide
CID 9619479
N'-(3-bromo-4-methoxybenzylidene)-3-nitrobenzohydrazide
CID 5339721
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 3248151
N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 3715830
N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 5134619
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 5772039
N-[(Z)-(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 5902720
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 6280569
N'-[(E)-[4-(Benzyloxy)-3-bromophenyl]methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 9609121
N'-[(E)-(3-iodo-4-methoxy-5-nitrophenyl)methylidene]-2-[3-(trifluoromethyl)phenyl]acetohydrazide
CID 9632506

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 21209430) is N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1c(Br)cc(/C=N/NC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WOPWQWGWTYHSHV-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13BrF3N3O4/c1-28-16-13(18)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(19,20)21/h2-7,9H,8H2,1H3,(H,23,25)/b22-9+.
What are the key properties of N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 460.21 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 21209430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).