N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide

C13H13BrFN5O2 — CID 70642576

IUPACN'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1N1CCOCC1
InChIInChI=1S/C13H13BrFN5O2/c14-9-7-8(1-2-10(9)15)17-12(16)11-13(19-22-18-11)20-3-5-21-6-4-20/h1-2,7H,3-6H2,(H2,16,17)
InChIKeyWIKNBDJEIJHBCB-UHFFFAOYSA-N
MW370.18 g/mol
LogP1.84
Rot. Bonds3

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

N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 70642576) has the molecular formula C13H13BrFN5O2 and a molecular weight of 370.18 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID70642576
Molecular FormulaC13H13BrFN5O2
Molecular Weight370.18 g/mol
Exact Mass369.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)c1nonc1N1CCOCC1
InChIInChI=1S/C13H13BrFN5O2/c14-9-7-8(1-2-10(9)15)17-12(16)11-13(19-22-18-11)20-3-5-21-6-4-20/h1-2,7H,3-6H2,(H2,16,17)
InChIKeyWIKNBDJEIJHBCB-UHFFFAOYSA-N
XLogP1.84
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide (CID 70642576) is N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1N1CCOCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is WIKNBDJEIJHBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN5O2/c14-9-7-8(1-2-10(9)15)17-12(16)11-13(19-22-18-11)20-3-5-21-6-4-20/h1-2,7H,3-6H2,(H2,16,17).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 370.18 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-morpholin-4-yl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 70642576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).