3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide

C15H15BrFN3O — CID 82787536

IUPAC3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
SMILESCCN(c1cccc(F)c1)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C15H15BrFN3O/c1-2-20(12-5-3-4-11(17)9-12)14-7-6-10(8-13(14)16)15(18)19-21/h3-9,21H,2H2,1H3,(H2,18,19)
InChIKeyWIOSZEBOICEBTQ-UHFFFAOYSA-N
MW352.21 g/mol
LogP3.84
Rot. Bonds4

About 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide

3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide (PubChem CID 82787536) has the molecular formula C15H15BrFN3O and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
PubChem CID82787536
Molecular FormulaC15H15BrFN3O
Molecular Weight352.21 g/mol
Exact Mass351.04
IUPAC Name3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
SMILESCCN(c1cccc(F)c1)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C15H15BrFN3O/c1-2-20(12-5-3-4-11(17)9-12)14-7-6-10(8-13(14)16)15(18)19-21/h3-9,21H,2H2,1H3,(H2,18,19)
InChIKeyWIOSZEBOICEBTQ-UHFFFAOYSA-N
XLogP3.84
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 76923932
3-chloro-4-(N-ethylanilino)-N'-hydroxybenzenecarboximidamide
CID 76984250
3-bromo-4-(N-ethyl-4-fluoroanilino)benzenecarboximidamide
CID 82798791
3-bromo-4-[ethyl(pyridin-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82786091
3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 82798849
3-bromo-4-(N-ethyl-3-methylanilino)benzoic acid
CID 82800688
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
3-bromo-N-ethyl-4-fluoro-N-(3-fluorophenyl)benzamide
CID 103706763
3-bromo-4-fluoro-N'-hydroxybenzenecarboximidamide
CID 2756972
3-[ethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76979490
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide (CID 82787536) is 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide is CCN(c1cccc(F)c1)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide?
The InChIKey is WIOSZEBOICEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O/c1-2-20(12-5-3-4-11(17)9-12)14-7-6-10(8-13(14)16)15(18)19-21/h3-9,21H,2H2,1H3,(H2,18,19).
What are the key properties of 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide?
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.21 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82787536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).