2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

C11H13BrF3N3O2 — CID 107480120

IUPAC2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H13BrF3N3O2/c12-7-2-1-3-8(9(7)10(16)17-20)18(4-5-19)6-11(13,14)15/h1-3,19-20H,4-6H2,(H2,16,17)
InChIKeyQAZOSBXFASTSBY-UHFFFAOYSA-N
MW356.14 g/mol
LogP1.90
Rot. Bonds5

About 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide

2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (PubChem CID 107480120) has the molecular formula C11H13BrF3N3O2 and a molecular weight of 356.14 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
PubChem CID107480120
Molecular FormulaC11H13BrF3N3O2
Molecular Weight356.14 g/mol
Exact Mass355.01
IUPAC Name2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide
SMILESN/C(=N/O)c1c(Br)cccc1N(CCO)CC(F)(F)F
InChIInChI=1S/C11H13BrF3N3O2/c12-7-2-1-3-8(9(7)10(16)17-20)18(4-5-19)6-11(13,14)15/h1-3,19-20H,4-6H2,(H2,16,17)
InChIKeyQAZOSBXFASTSBY-UHFFFAOYSA-N
XLogP1.90
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 51.90
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-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide (CID 107480120) is 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is N/C(=N/O)c1c(Br)cccc1N(CCO)CC(F)(F)F.
What is the InChIKey of 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
The InChIKey is QAZOSBXFASTSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N3O2/c12-7-2-1-3-8(9(7)10(16)17-20)18(4-5-19)6-11(13,14)15/h1-3,19-20H,4-6H2,(H2,16,17).
What are the key properties of 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide?
2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide has a molecular weight of 356.14 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-6-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107480120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).