N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide

C17H15Br2F2N3O2 — CID 145487262

IUPACN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide
SMILESCC(F)(F)c1ccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C17H15Br2F2N3O2/c1-17(20,21)11-2-4-12(5-3-11)22-9-15(25)24-23-8-10-6-13(18)16(26)14(19)7-10/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+
InChIKeyNWKKXFBMLPNPQA-LIMNOBDPSA-N
MW491.13 g/mol
LogP4.59
Rot. Bonds6

About N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide (PubChem CID 145487262) has the molecular formula C17H15Br2F2N3O2 and a molecular weight of 491.13 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide
PubChem CID145487262
Molecular FormulaC17H15Br2F2N3O2
Molecular Weight491.13 g/mol
Exact Mass488.95
IUPAC NameN-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide
SMILESCC(F)(F)c1ccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C17H15Br2F2N3O2/c1-17(20,21)11-2-4-12(5-3-11)22-9-15(25)24-23-8-10-6-13(18)16(26)14(19)7-10/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+
InChIKeyNWKKXFBMLPNPQA-LIMNOBDPSA-N
XLogP4.59
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.13
LogP ≤ 54.59
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
N'-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylidene]-2-[(3-methylphenyl)amino]acetohydrazide (non-preferred name)
CID 135419769
N-(4-Ethylphenyl)-2-(2-(4-hydroxybenzylidene)hydrazino)-2-oxoacetamide
CID 135583641
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
2-(4-methylanilino)-N-[(Z)-(2,4,6-tribromo-3-hydroxy-phenyl)methyleneamino]acetamide
CID 5340729
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
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-(1,1-difluoroethyl)anilino]acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide (CID 145487262) is N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide is CC(F)(F)c1ccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide?
The InChIKey is NWKKXFBMLPNPQA-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H15Br2F2N3O2/c1-17(20,21)11-2-4-12(5-3-11)22-9-15(25)24-23-8-10-6-13(18)16(26)14(19)7-10/h2-8,22,26H,9H2,1H3,(H,24,25)/b23-8+.
What are the key properties of N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide?
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide has a molecular weight of 491.13 g/mol, XLogP of 4.59, 6 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-(1,1-difluoroethyl)anilino]acetamide is sourced from PubChem (CID 145487262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).