2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide

C12H17BrFN3O2 — CID 107535984

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
SMILESCN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,18)6-17(3)8-5-4-7(11(15)16-19)9(13)10(8)14/h4-5,18-19H,6H2,1-3H3,(H2,15,16)
InChIKeyRLHUOYABANDMKI-UHFFFAOYSA-N
MW334.19 g/mol
LogP1.89
Rot. Bonds4

About 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide (PubChem CID 107535984) 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-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
PubChem CID107535984
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide
SMILESCN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,18)6-17(3)8-5-4-7(11(15)16-19)9(13)10(8)14/h4-5,18-19H,6H2,1-3H3,(H2,15,16)
InChIKeyRLHUOYABANDMKI-UHFFFAOYSA-N
XLogP1.89
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide (CID 107535984) is 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide is CN(CC(C)(C)O)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
The InChIKey is RLHUOYABANDMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-12(2,18)6-17(3)8-5-4-7(11(15)16-19)9(13)10(8)14/h4-5,18-19H,6H2,1-3H3,(H2,15,16).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide has a molecular weight of 334.19 g/mol, XLogP of 1.89, 4 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-[(2-hydroxy-2-methylpropyl)-methylamino]benzenecarboximidamide is sourced from PubChem (CID 107535984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).