N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide

C16H12Br2F3N3O2 — CID 90889532

IUPACN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1ccc(C(F)(F)F)cc1)NNCc1cc(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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+
InChIKeyWJILXTIXVVVEGO-GZIVZEMBSA-N
MW495.09 g/mol
LogP4.46
Rot. Bonds5

About N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide

N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide (PubChem CID 90889532) has the molecular formula C16H12Br2F3N3O2 and a molecular weight of 495.09 g/mol. Its IUPAC name is N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide.

Molecular Properties

Compound NameN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide
PubChem CID90889532
Molecular FormulaC16H12Br2F3N3O2
Molecular Weight495.09 g/mol
Exact Mass492.92
IUPAC NameN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1ccc(C(F)(F)F)cc1)NNCc1cc(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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+
InChIKeyWJILXTIXVVVEGO-GZIVZEMBSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide?
The IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide (CID 90889532) is N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide.
What is the SMILES notation for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide?
The canonical SMILES for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide is O=C(/C=N/c1ccc(C(F)(F)F)cc1)NNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide?
The InChIKey is WJILXTIXVVVEGO-GZIVZEMBSA-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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+.
What are the key properties of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide?
N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide has a molecular weight of 495.09 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]iminoacetohydrazide is sourced from PubChem (CID 90889532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).