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

C13H16FN3O2 — CID 77135914

IUPAC3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-5-8(13(15)16-18)1-4-12(11)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16)
InChIKeyIFCWVVZLWFKTNV-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.29
Rot. Bonds2

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

3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 77135914) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID77135914
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C13H16FN3O2/c14-11-5-8(13(15)16-18)1-4-12(11)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16)
InChIKeyIFCWVVZLWFKTNV-UHFFFAOYSA-N
XLogP1.29
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.29
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

3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66391530
4-(2,6-dimethylthiomorpholin-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77020685
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
3-fluoro-N'-hydroxy-4-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 61226785
3-fluoro-N'-hydroxy-4-pyrrolidin-1-ylbenzenecarboximidamide
CID 43658117
5-chloro-N'-hydroxy-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135908
2-bromo-3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 107535981
4-(4-ethylpiperidin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 61421396
3-fluoro-N'-hydroxy-4-piperazin-1-ylbenzenecarboximidamide
CID 88870309
3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
4-(3,4-dimethylpiperazin-1-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77000724
[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methanamine
CID 66392437

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 77135914) is 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is NC(=NO)c1ccc(N2CC3CCC(C2)O3)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is IFCWVVZLWFKTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c14-11-5-8(13(15)16-18)1-4-12(11)17-6-9-2-3-10(7-17)19-9/h1,4-5,9-10,18H,2-3,6-7H2,(H2,15,16).
What are the key properties of 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 265.29 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 77135914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).