2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide

C13H18BrFN2O2 — CID 107536164

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
SMILESCC(C)CCCOc1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C13H18BrFN2O2/c1-8(2)4-3-7-19-10-6-5-9(13(16)17-18)11(14)12(10)15/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyHMVFURWWEKWMOR-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.50
Rot. Bonds6

About 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide (PubChem CID 107536164) has the molecular formula C13H18BrFN2O2 and a molecular weight of 333.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
PubChem CID107536164
Molecular FormulaC13H18BrFN2O2
Molecular Weight333.20 g/mol
Exact Mass332.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
SMILESCC(C)CCCOc1ccc(/C(N)=N/O)c(Br)c1F
InChIInChI=1S/C13H18BrFN2O2/c1-8(2)4-3-7-19-10-6-5-9(13(16)17-18)11(14)12(10)15/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17)
InChIKeyHMVFURWWEKWMOR-UHFFFAOYSA-N
XLogP3.50
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.50
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-fluoro-4-(3-methylbutoxy)benzenecarboximidamide
CID 107536685
2-bromo-3-fluoro-4-[2-(2-methylpropoxy)ethoxy]benzenecarbothioamide
CID 107535729
4-chloro-N'-hydroxy-2-(3-methylbutoxy)benzenecarboximidamide
CID 76984720
2-bromo-4-(2-ethylcyclohexyl)oxy-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536138
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536236
N'-hydroxy-2-methoxy-5-(4-methylpentoxymethyl)benzenecarboximidamide
CID 77066162
2-bromo-4-(4-bromo-3-methylphenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536246
N'-hydroxy-2-(4-methylpentoxymethyl)benzenecarboximidamide
CID 43128393
2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107536190
2-bromo-4-(3,4-dichlorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536180
2-bromo-3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 107536167

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide (CID 107536164) is 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide is CC(C)CCCOc1ccc(/C(N)=N/O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide?
The InChIKey is HMVFURWWEKWMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O2/c1-8(2)4-3-7-19-10-6-5-9(13(16)17-18)11(14)12(10)15/h5-6,8,18H,3-4,7H2,1-2H3,(H2,16,17).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide has a molecular weight of 333.20 g/mol, XLogP of 3.50, 6 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-(4-methylpentoxy)benzenecarboximidamide is sourced from PubChem (CID 107536164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).