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

C13H17BrFN3O2 — CID 107535849

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCOCC1
InChIInChI=1S/C13H17BrFN3O2/c1-18(8-4-6-20-7-5-8)10-3-2-9(13(16)17-19)11(14)12(10)15/h2-3,8,19H,4-7H2,1H3,(H2,16,17)
InChIKeyJWPZHDUAMXRMQE-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.30
Rot. Bonds3

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

2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide (PubChem CID 107535849) 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-[methyl(oxan-4-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
PubChem CID107535849
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
SMILESCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCOCC1
InChIInChI=1S/C13H17BrFN3O2/c1-18(8-4-6-20-7-5-8)10-3-2-9(13(16)17-19)11(14)12(10)15/h2-3,8,19H,4-7H2,1H3,(H2,16,17)
InChIKeyJWPZHDUAMXRMQE-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535820
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-fluoro-N'-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 107116437
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
4-[cyclobutyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935277

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide (CID 107535849) is 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide is CN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CCOCC1.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
The InChIKey is JWPZHDUAMXRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-18(8-4-6-20-7-5-8)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-[methyl(oxan-4-yl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide has a molecular weight of 346.20 g/mol, XLogP of 2.30, 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-[methyl(oxan-4-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 107535849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).