N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide

C16H12Br2F3N3O3 — CID 135923624

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OC(F)(F)F)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O3/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-10-1-3-11(4-2-10)27-16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7+
InChIKeyKEYYOPVKUCNZQU-HCGXMYGOSA-N
MW511.09 g/mol
LogP4.38
Rot. Bonds6

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide (PubChem CID 135923624) has the molecular formula C16H12Br2F3N3O3 and a molecular weight of 511.09 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
PubChem CID135923624
Molecular FormulaC16H12Br2F3N3O3
Molecular Weight511.09 g/mol
Exact Mass508.92
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
SMILESO=C(CNc1ccc(OC(F)(F)F)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O3/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-10-1-3-11(4-2-10)27-16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7+
InChIKeyKEYYOPVKUCNZQU-HCGXMYGOSA-N
XLogP4.38
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.09
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E)-(5-bromo-2-methoxyphenyl)methylene]-2-[(4-methoxyphenyl)amino]propanohydrazide
CID 46498191
N-(4-bromophenyl)-N'-[(E)-(4-methoxyphenyl)methylideneamino]oxamide
CID 5334627
N'-(3-Bromo-5-hydroxy-4-methoxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 9687921
2-(2-(2-Bromobenzylidene)hydrazino)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 45054889
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 135752102
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 6902100
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135576672
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 9657418
N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide
CID 91041407
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 135923625
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135923685
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 136592113

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide (CID 135923624) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide is O=C(CNc1ccc(OC(F)(F)F)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide?
The InChIKey is KEYYOPVKUCNZQU-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H12Br2F3N3O3/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-10-1-3-11(4-2-10)27-16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide has a molecular weight of 511.09 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide is sourced from PubChem (CID 135923624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).