2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

C13H15BrFN3O2 — CID 107535981

IUPAC2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br
InChIInChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17)
InChIKeyHCVBTWMHCSKXFP-UHFFFAOYSA-N
MW344.18 g/mol
LogP2.05
Rot. Bonds2

About 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide

2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 107535981) has the molecular formula C13H15BrFN3O2 and a molecular weight of 344.18 g/mol. Its IUPAC name is 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID107535981
Molecular FormulaC13H15BrFN3O2
Molecular Weight344.18 g/mol
Exact Mass343.03
IUPAC Name2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br
InChIInChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17)
InChIKeyHCVBTWMHCSKXFP-UHFFFAOYSA-N
XLogP2.05
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 52.05
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-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107536051
2-bromo-4-(3-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535843
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908
N'-hydroxy-4-methoxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 81303015
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536062
2-bromo-4-cyclopentylsulfanyl-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107537009
2-bromo-3-fluoro-4-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)benzenecarbothioamide
CID 107535349
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-(2,6-dimethylmorpholin-4-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004286

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 107535981) is 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is N/C(=N/O)c1ccc(N2CC3CCC(C2)O3)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is HCVBTWMHCSKXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O2/c14-11-9(13(16)17-19)3-4-10(12(11)15)18-5-7-1-2-8(6-18)20-7/h3-4,7-8,19H,1-2,5-6H2,(H2,16,17).
What are the key properties of 2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 344.18 g/mol, XLogP of 2.05, 2 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-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 107535981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).