3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide

C11H15BrFN3O — CID 107592821

IUPAC3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
SMILESCc1cc(F)c(Br)cc1NC(C)C/C(N)=N/O
InChIInChI=1S/C11H15BrFN3O/c1-6-3-9(13)8(12)5-10(6)15-7(2)4-11(14)16-17/h3,5,7,15,17H,4H2,1-2H3,(H2,14,16)
InChIKeyLEOHQZOVNPZKJF-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.83
Rot. Bonds4

About 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide

3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide (PubChem CID 107592821) has the molecular formula C11H15BrFN3O and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
PubChem CID107592821
Molecular FormulaC11H15BrFN3O
Molecular Weight304.16 g/mol
Exact Mass303.04
IUPAC Name3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
SMILESCc1cc(F)c(Br)cc1NC(C)C/C(N)=N/O
InChIInChI=1S/C11H15BrFN3O/c1-6-3-9(13)8(12)5-10(6)15-7(2)4-11(14)16-17/h3,5,7,15,17H,4H2,1-2H3,(H2,14,16)
InChIKeyLEOHQZOVNPZKJF-UHFFFAOYSA-N
XLogP2.83
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.83
H-Bond Donors ≤ 53
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-(5-bromo-4-fluoro-2-methylphenyl)propane-1,2-diamine
CID 107591558
3-(2-bromo-5-chloro-4-methylanilino)-N'-hydroxybutanimidamide
CID 104724441
3-(2-fluoro-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028768
3-(2-bromoanilino)-N'-hydroxybutanimidamide
CID 77026721
3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
CID 77030728
3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
CID 77027358
5-bromo-N-(1,1-difluoropropan-2-yl)-4-fluoro-2-methylaniline
CID 107591486
5-bromo-4-fluoro-2-methyl-N-(4-phenylbutan-2-yl)aniline
CID 107591356
3-(2-bromo-3-chloroanilino)-N'-hydroxybutanimidamide
CID 103480356
3-(5-bromo-4-fluoro-2-methylanilino)-2-methylbutanoic acid
CID 107591918
4-bromo-N-(1,1-difluoropropan-2-yl)-5-fluoro-2-methylaniline
CID 102870136
N-(5-bromo-4-fluoro-2-methylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107593436

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide (CID 107592821) is 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide is Cc1cc(F)c(Br)cc1NC(C)C/C(N)=N/O.
What is the InChIKey of 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide?
The InChIKey is LEOHQZOVNPZKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O/c1-6-3-9(13)8(12)5-10(6)15-7(2)4-11(14)16-17/h3,5,7,15,17H,4H2,1-2H3,(H2,14,16).
What are the key properties of 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide?
3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide has a molecular weight of 304.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 107592821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).