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

C16H12Br2F3N3O3 — CID 91041407

IUPACN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1ccc(OC(F)(F)F)cc1)NNCc1cc(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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+
InChIKeyUSLXJJMMRAPFDT-GZIVZEMBSA-N
MW511.09 g/mol
LogP4.34
Rot. Bonds6

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

N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide (PubChem CID 91041407) has the molecular formula C16H12Br2F3N3O3 and a molecular weight of 511.09 g/mol. Its IUPAC name is N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide.

Molecular Properties

Compound NameN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide
PubChem CID91041407
Molecular FormulaC16H12Br2F3N3O3
Molecular Weight511.09 g/mol
Exact Mass508.92
IUPAC NameN'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide
SMILESO=C(/C=N/c1ccc(OC(F)(F)F)cc1)NNCc1cc(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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+
InChIKeyUSLXJJMMRAPFDT-GZIVZEMBSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(trifluoromethoxy)phenyl]iminoacetohydrazide?
The IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide (CID 91041407) is N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide.
What is the SMILES notation for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide?
The canonical SMILES for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide is O=C(/C=N/c1ccc(OC(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-(trifluoromethoxy)phenyl]iminoacetohydrazide?
The InChIKey is USLXJJMMRAPFDT-GZIVZEMBSA-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/h1-6,8,23,26H,7H2,(H,24,25)/b22-8+.
What are the key properties of N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide?
N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide has a molecular weight of 511.09 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(trifluoromethoxy)phenyl]iminoacetohydrazide is sourced from PubChem (CID 91041407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).