2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide

C12H17BrFN3O2 — CID 107536021

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
SMILESCC(O)CCN(C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-7(18)5-6-17(2)9-4-3-8(12(15)16-19)10(13)11(9)14/h3-4,7,18-19H,5-6H2,1-2H3,(H2,15,16)
InChIKeyMLFJRBKPMMZJKU-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.89
Rot. Bonds5

About 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide (PubChem CID 107536021) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
PubChem CID107536021
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
SMILESCC(O)CCN(C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-7(18)5-6-17(2)9-4-3-8(12(15)16-19)10(13)11(9)14/h3-4,7,18-19H,5-6H2,1-2H3,(H2,15,16)
InChIKeyMLFJRBKPMMZJKU-UHFFFAOYSA-N
XLogP1.89
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 51.89
H-Bond Donors ≤ 53
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-[3-hydroxybutyl(methyl)amino]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-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide (CID 107536021) is 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide is CC(O)CCN(C)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
The InChIKey is MLFJRBKPMMZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-7(18)5-6-17(2)9-4-3-8(12(15)16-19)10(13)11(9)14/h3-4,7,18-19H,5-6H2,1-2H3,(H2,15,16).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide has a molecular weight of 334.19 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).