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

C16H12Br2F3N3O2 — CID 135923625

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7+
InChIKeyXTMOKROZBYHRMC-HCGXMYGOSA-N
MW495.09 g/mol
LogP4.50
Rot. Bonds5

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

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide (PubChem CID 135923625) has the molecular formula C16H12Br2F3N3O2 and a molecular weight of 495.09 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
PubChem CID135923625
Molecular FormulaC16H12Br2F3N3O2
Molecular Weight495.09 g/mol
Exact Mass492.92
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1ccc(C(F)(F)F)cc1)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)16(19,20)21/h1-7,22,26H,8H2,(H,24,25)/b23-7+
InChIKeyXTMOKROZBYHRMC-HCGXMYGOSA-N
XLogP4.50
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.09
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-(3,5-dibromo-2-hydroxybenzylidene)-4-[(4-methylphenyl)amino]butanohydrazide
CID 135478331
1-[(3,5-Dibromo-4-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136027060
N'-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylidene]-2-[(3-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 135419769
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135606781
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(phenylamino)acetohydrazide (non-preferred name)
CID 135641149
2-(4-methylanilino)-N-[(Z)-(2,4,6-tribromo-3-hydroxy-phenyl)methyleneamino]acetamide
CID 5340729
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491246
2-[(4-Bromophenyl)amino]-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135699113
N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide
CID 90889532
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethoxy)anilino]acetamide
CID 135923624
2-[4-chloro-3-(trifluoromethyl)anilino]-N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 135923685

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide (CID 135923625) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide is O=C(CNc1ccc(C(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-(trifluoromethyl)anilino]acetamide?
The InChIKey is XTMOKROZBYHRMC-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H12Br2F3N3O2/c17-12-5-9(6-13(18)15(12)26)7-23-24-14(25)8-22-11-3-1-10(2-4-11)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-(trifluoromethyl)anilino]acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide has a molecular weight of 495.09 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 135923625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).