2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

C13H15BrFN3O2 — CID 107535981

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br
InChIInChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17)
InChIKeyHCVBTWMHCSKXFP-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.05
Rot. Bonds2

About 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 107535981) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID107535981
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br
InChIInChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17)
InChIKeyHCVBTWMHCSKXFP-UHFFFAOYSA-N
XLogP2.05
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide 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 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 107535981) is 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is N/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is HCVBTWMHCSKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 344.18 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 107535981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).