2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide

C11H15BrFN3O — CID 107535799

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C11H15BrFN3O/c1-6(2)16(3)8-5-4-7(11(14)15-17)9(12)10(8)13/h4-6,17H,1-3H3,(H2,14,15)
InChIKeyNJTQFFNDFYQEEW-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.53
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 107535799) has the molecular formula C11H15BrFN3O and a molecular weight of 304.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID107535799
Molecular FormulaC11H15BrFN3O
Molecular Weight304.16 g/mol
Exact Mass303.04
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C11H15BrFN3O/c1-6(2)16(3)8-5-4-7(11(14)15-17)9(12)10(8)13/h4-6,17H,1-3H3,(H2,14,15)
InChIKeyNJTQFFNDFYQEEW-UHFFFAOYSA-N
XLogP2.53
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.53
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-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
2-bromo-3-fluoro-4-[methyl(4-methylpentan-2-yl)amino]benzenecarbothioamide
CID 107534919
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
CID 107536164
2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107536051

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide (CID 107535799) is 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide is CC(C)N(C)c1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is NJTQFFNDFYQEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O/c1-6(2)16(3)8-5-4-7(11(14)15-17)9(12)10(8)13/h4-6,17H,1-3H3,(H2,14,15).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 304.16 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 107535799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).