4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide

C9H11BrFN3O — CID 89161203

IUPAC4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide
SMILESN/C(=N\NCCO)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFN3O/c10-6-1-2-7(8(11)5-6)9(12)14-13-3-4-15/h1-2,5,13,15H,3-4H2,(H2,12,14)
InChIKeyRABHYFPWIOFHKN-UHFFFAOYSA-N
MW276.11 g/mol
LogP0.79
Rot. Bonds4

About 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide

4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide (PubChem CID 89161203) has the molecular formula C9H11BrFN3O and a molecular weight of 276.11 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide
PubChem CID89161203
Molecular FormulaC9H11BrFN3O
Molecular Weight276.11 g/mol
Exact Mass275.01
IUPAC Name4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide
SMILESN/C(=N\NCCO)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFN3O/c10-6-1-2-7(8(11)5-6)9(12)14-13-3-4-15/h1-2,5,13,15H,3-4H2,(H2,12,14)
InChIKeyRABHYFPWIOFHKN-UHFFFAOYSA-N
XLogP0.79
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.11
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide?
The IUPAC name of 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide (CID 89161203) is 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide is N/C(=N\NCCO)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide?
The InChIKey is RABHYFPWIOFHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3O/c10-6-1-2-7(8(11)5-6)9(12)14-13-3-4-15/h1-2,5,13,15H,3-4H2,(H2,12,14).
What are the key properties of 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide?
4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide has a molecular weight of 276.11 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N'-(2-hydroxyethylamino)benzenecarboximidamide is sourced from PubChem (CID 89161203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).