2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide

C13H17BrFN3O2 — CID 107536190

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
SMILESCN1CCC(Oc2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-18-6-4-8(5-7-18)20-10-3-2-9(13(16)17-19)11(14)12(10)15/h2-3,8,19H,4-7H2,1H3,(H2,16,17)
InChIKeyFGXYBBSVFMPAIH-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.16
Rot. Bonds3

About 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide (PubChem CID 107536190) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
PubChem CID107536190
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
SMILESCN1CCC(Oc2ccc(/C(N)=N/O)c(Br)c2F)CC1
InChIInChI=1S/C13H17BrFN3O2/c1-18-6-4-8(5-7-18)20-10-3-2-9(13(16)17-19)11(14)12(10)15/h2-3,8,19H,4-7H2,1H3,(H2,16,17)
InChIKeyFGXYBBSVFMPAIH-UHFFFAOYSA-N
XLogP2.16
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.16
H-Bond Donors ≤ 52
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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Related Compounds

2-bromo-3-fluoro-N'-hydroxy-4-(3-methylcyclohexyl)oxybenzenecarboximidamide
CID 107536167
5-bromo-N'-hydroxy-2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 114892765
2-bromo-4-(2-ethylcyclohexyl)oxy-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536138
2-bromo-4-cyclobutyloxy-3-fluorobenzenecarbothioamide
CID 107535656
N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide
CID 112741333
2-bromo-3-fluoro-N'-hydroxy-4-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107536051
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
2-bromo-3-fluoro-N'-hydroxy-4-(4-methylpentoxy)benzenecarboximidamide
CID 107536164
4-bromo-N'-hydroxy-2-(4-methylcyclohexyl)oxybenzenecarboximidamide
CID 114904230
2-bromo-4-(2-bromo-5-fluorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536236
2-bromo-4-(4-bromo-3-methylphenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536246
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide (CID 107536190) is 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide is CN1CCC(Oc2ccc(/C(N)=N/O)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
The InChIKey is FGXYBBSVFMPAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-18-6-4-8(5-7-18)20-10-3-2-9(13(16)17-19)11(14)12(10)15/h2-3,8,19H,4-7H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide has a molecular weight of 346.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide is sourced from PubChem (CID 107536190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).