N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide

C14H9Br2FN2O3 — CID 135579261

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9Br2FN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
InChIKeyZRBFJZSYORTKGU-NGYBGAFCSA-N
MW432.04 g/mol
LogP3.53
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide (PubChem CID 135579261) has the molecular formula C14H9Br2FN2O3 and a molecular weight of 432.04 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide
PubChem CID135579261
Molecular FormulaC14H9Br2FN2O3
Molecular Weight432.04 g/mol
Exact Mass429.90
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(F)cc1
InChIInChI=1S/C14H9Br2FN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+
InChIKeyZRBFJZSYORTKGU-NGYBGAFCSA-N
XLogP3.53
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.04
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide (CID 135579261) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(F)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide?
The InChIKey is ZRBFJZSYORTKGU-NGYBGAFCSA-N. The full InChI is InChI=1S/C14H9Br2FN2O3/c15-10-5-8(12(20)11(16)13(10)21)6-18-19-14(22)7-1-3-9(17)4-2-7/h1-6,20-21H,(H,19,22)/b18-6+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide has a molecular weight of 432.04 g/mol, XLogP of 3.53, 3 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-2,4-dihydroxyphenyl)methylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 135579261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).