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

C13H16FN3O — CID 66391530

IUPAC3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C13H16FN3O/c14-11-5-8(13(15)16)1-4-12(11)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16)
InChIKeyYXDQGAANJBDNHI-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.48
Rot. Bonds2

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

3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (PubChem CID 66391530) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
PubChem CID66391530
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC3CCC(C2)O3)c(F)c1
InChIInChI=1S/C13H16FN3O/c14-11-5-8(13(15)16)1-4-12(11)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16)
InChIKeyYXDQGAANJBDNHI-UHFFFAOYSA-N
XLogP1.48
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 77135914
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
3-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253493
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309
4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorobenzenecarboximidamide
CID 61441546
3-fluoro-4-(3-propylpyrrolidin-1-yl)benzenecarboximidamide
CID 113417637
4-(1,3-dihydroisoindol-2-yl)-3-fluorobenzenecarboximidamide
CID 55050286
4-chloro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide
CID 66394053
4-(2-ethylmorpholin-4-yl)-3-fluorobenzenecarboximidamide
CID 43658320
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
4-(4-tert-butylpiperazin-1-yl)-3-fluorobenzenecarboximidamide
CID 61433267

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide (CID 66391530) is 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC3CCC(C2)O3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
The InChIKey is YXDQGAANJBDNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c14-11-5-8(13(15)16)1-4-12(11)17-6-9-2-3-10(7-17)18-9/h1,4-5,9-10H,2-3,6-7H2,(H3,15,16).
What are the key properties of 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide?
3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide has a molecular weight of 249.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzenecarboximidamide is sourced from PubChem (CID 66391530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).