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

C17H13F3IN3O4 — CID 3715830

IUPACN-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(I)cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3IN3O4/c1-28-16-13(21)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,25)
InChIKeyNMDCCLVZMHQUBV-UHFFFAOYSA-N
MW507.21 g/mol
LogP3.92
Rot. Bonds6

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

N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3715830) has the molecular formula C17H13F3IN3O4 and a molecular weight of 507.21 g/mol. Its IUPAC name is N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3715830
Molecular FormulaC17H13F3IN3O4
Molecular Weight507.21 g/mol
Exact Mass506.99
IUPAC NameN-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1c(I)cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13F3IN3O4/c1-28-16-13(21)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,25)
InChIKeyNMDCCLVZMHQUBV-UHFFFAOYSA-N
XLogP3.92
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.21
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-(2-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 9563405
2-(4-methyl-2-nitrophenoxy)-N'-[(E)-phenylmethylidene]acetohydrazide
CID 9690221
N-[(E)-(4-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 6870876
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 5403378
N'-[(Z)-(4-Fluorophenyl)methylidene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 5392396
N'-[(Z)-(2-Fluorophenyl)methylidene]-2-(4-methyl-2-nitrophenoxy)acetohydrazide
CID 5393376
N'-[(E)-(2-methoxyphenyl)methylidene]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 9633958
N'-[(E)-(4-methoxy-3-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 9556971
N-[(4-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 683847
N-[(2-fluorophenyl)methylideneamino]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 689555
3-fluoro-N-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 1817582
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-nitrobenzamide
CID 2327396

Frequently Asked Questions

What is the IUPAC name of N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 3715830) is N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is COc1c(I)cc(C=NNC(=O)Cc2cccc(C(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NMDCCLVZMHQUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3IN3O4/c1-28-16-13(21)6-11(7-14(16)24(26)27)9-22-23-15(25)8-10-3-2-4-12(5-10)17(18,19)20/h2-7,9H,8H2,1H3,(H,23,25).
What are the key properties of N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 507.21 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-iodo-4-methoxy-5-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3715830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).