N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide

C17H15BrFN3O2 — CID 3450603

IUPACN-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1ccccc1F
InChIInChI=1S/C17H15BrFN3O2/c18-13-5-7-14(8-6-13)21-16(23)9-10-17(24)22-20-11-12-3-1-2-4-15(12)19/h1-8,11H,9-10H2,(H,21,23)(H,22,24)
InChIKeyWAWRBHILLHRGHT-UHFFFAOYSA-N
MW392.23 g/mol
LogP3.46
Rot. Bonds6

About N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide

N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide (PubChem CID 3450603) has the molecular formula C17H15BrFN3O2 and a molecular weight of 392.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide
PubChem CID3450603
Molecular FormulaC17H15BrFN3O2
Molecular Weight392.23 g/mol
Exact Mass391.03
IUPAC NameN-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1ccccc1F
InChIInChI=1S/C17H15BrFN3O2/c18-13-5-7-14(8-6-13)21-16(23)9-10-17(24)22-20-11-12-3-1-2-4-15(12)19/h1-8,11H,9-10H2,(H,21,23)(H,22,24)
InChIKeyWAWRBHILLHRGHT-UHFFFAOYSA-N
XLogP3.46
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

N-(4-bromophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 4530785
N'-[(2-fluorophenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 4619789
N-(4-fluorophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 3766078
N,N'-bis[(2-fluorophenyl)methylideneamino]heptanediamide
CID 4059659
N-(4-bromophenyl)-N'-[(Z)-(2-methoxyphenyl)methylideneamino]pentanediamide
CID 126271169
N-[(E)-(2-fluorophenyl)methylideneamino]-2-[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 5340045
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
[2-[(2E)-2-[(2-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 117060553
N'-[(2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
CID 3656052
N-(4-bromophenyl)-N'-(pyridin-3-ylmethylideneamino)butanediamide
CID 3988560
N-(4-fluorophenyl)-N'-[(2-propoxyphenyl)methylideneamino]butanediamide
CID 4542662
N-(4-bromophenyl)-N'-[(3-bromophenyl)methylideneamino]pentanediamide
CID 3309174

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide (CID 3450603) is N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(Br)cc1)NN=Cc1ccccc1F.
What is the InChIKey of N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide?
The InChIKey is WAWRBHILLHRGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2/c18-13-5-7-14(8-6-13)21-16(23)9-10-17(24)22-20-11-12-3-1-2-4-15(12)19/h1-8,11H,9-10H2,(H,21,23)(H,22,24).
What are the key properties of N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide?
N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide has a molecular weight of 392.23 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N'-[(2-fluorophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3450603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).