N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide

C17H12Br2F2N4O2 — CID 4625442

IUPACN,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)NN=Cc1ccc(F)c(Br)c1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H12Br2F2N4O2/c18-12-5-10(1-3-14(12)20)8-22-24-16(26)7-17(27)25-23-9-11-2-4-15(21)13(19)6-11/h1-6,8-9H,7H2,(H,24,26)(H,25,27)
InChIKeyBGZGGQWQQAQGPK-UHFFFAOYSA-N
MW502.11 g/mol
LogP3.48
Rot. Bonds6

About N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide

N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide (PubChem CID 4625442) has the molecular formula C17H12Br2F2N4O2 and a molecular weight of 502.11 g/mol. Its IUPAC name is N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
PubChem CID4625442
Molecular FormulaC17H12Br2F2N4O2
Molecular Weight502.11 g/mol
Exact Mass499.93
IUPAC NameN,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide
SMILESO=C(CC(=O)NN=Cc1ccc(F)c(Br)c1)NN=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H12Br2F2N4O2/c18-12-5-10(1-3-14(12)20)8-22-24-16(26)7-17(27)25-23-9-11-2-4-15(21)13(19)6-11/h1-6,8-9H,7H2,(H,24,26)(H,25,27)
InChIKeyBGZGGQWQQAQGPK-UHFFFAOYSA-N
XLogP3.48
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.11
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

methyl N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]carbamate
CID 6174064
N'-[(3-bromo-4-fluorophenyl)methylideneamino]oxamide
CID 4081969
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-thiomorpholin-4-ylacetamide
CID 1235303
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 6298230
2-bromo-N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]benzamide
CID 7832175
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316103
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5098169
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-4-ethoxybenzamide
CID 9214902
N,N'-bis[(E)-(3-bromophenyl)methylideneamino]propanediamide
CID 6894427
N-[(3-bromo-4-fluorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 872797
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
CID 1209467
N'-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5135445

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide?
The IUPAC name of N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide (CID 4625442) is N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide.
What is the SMILES notation for N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide?
The canonical SMILES for N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide is O=C(CC(=O)NN=Cc1ccc(F)c(Br)c1)NN=Cc1ccc(F)c(Br)c1.
What is the InChIKey of N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide?
The InChIKey is BGZGGQWQQAQGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2F2N4O2/c18-12-5-10(1-3-14(12)20)8-22-24-16(26)7-17(27)25-23-9-11-2-4-15(21)13(19)6-11/h1-6,8-9H,7H2,(H,24,26)(H,25,27).
What are the key properties of N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide?
N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide has a molecular weight of 502.11 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3-bromo-4-fluorophenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4625442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).