N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C13H15BrFN5O3 — CID 139339377

IUPACN'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrFN5O3/c1-2-3-6-22-19-13-11(18-23-20-13)12(17-21)16-8-4-5-10(15)9(14)7-8/h4-5,7,21H,2-3,6H2,1H3,(H,16,17)(H,19,20)
InChIKeyBICYJFIJELPBAA-UHFFFAOYSA-N
MW388.20 g/mol
LogP3.17
Rot. Bonds7

About N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339377) has the molecular formula C13H15BrFN5O3 and a molecular weight of 388.20 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139339377
Molecular FormulaC13H15BrFN5O3
Molecular Weight388.20 g/mol
Exact Mass387.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCCCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrFN5O3/c1-2-3-6-22-19-13-11(18-23-20-13)12(17-21)16-8-4-5-10(15)9(14)7-8/h4-5,7,21H,2-3,6H2,1H3,(H,16,17)(H,19,20)
InChIKeyBICYJFIJELPBAA-UHFFFAOYSA-N
XLogP3.17
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.20
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139339377) is N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CCCCONc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is BICYJFIJELPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN5O3/c1-2-3-6-22-19-13-11(18-23-20-13)12(17-21)16-8-4-5-10(15)9(14)7-8/h4-5,7,21H,2-3,6H2,1H3,(H,16,17)(H,19,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 388.20 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-(butoxyamino)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).