N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide

C14H17F2N3O — CID 134508340

IUPACN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide
SMILESON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3O/c15-10-1-2-11(12(16)7-10)14(18-20)17-13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,20H,3-6,8H2,(H,17,18)/t13-/m0/s1
InChIKeySLLQUTMIOBDDKY-ZDUSSCGKSA-N
MW281.31 g/mol
LogP1.78
Rot. Bonds2

About N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide

N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide (PubChem CID 134508340) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide
PubChem CID134508340
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC NameN'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide
SMILESON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(F)cc1F
InChIInChI=1S/C14H17F2N3O/c15-10-1-2-11(12(16)7-10)14(18-20)17-13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,20H,3-6,8H2,(H,17,18)/t13-/m0/s1
InChIKeySLLQUTMIOBDDKY-ZDUSSCGKSA-N
XLogP1.78
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.78
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-methylsulfonylbenzenecarboximidamide
CID 134508428
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-4-pyrazol-1-ylbenzenecarboximidamide
CID 134508455
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-fluoro-N-hydroxy-3-methoxy-4-methylbenzenecarboximidamide
CID 134508527
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-3-cyano-2-fluoro-N-hydroxybenzenecarboximidamide
CID 134508445
N-amino-N'-cycloheptyl-2,4-difluorobenzenecarboximidamide
CID 61361337
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
N-amino-2,4-difluoro-N'-methylbenzenecarboximidamide
CID 61360850
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
4-(1-azabicyclo[3.2.1]octan-4-ylamino)-2-fluorophenol
CID 105364646
1-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-fluorobenzene-1,2-diamine
CID 43115487
(3-bromopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 80677225

Frequently Asked Questions

What is the IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide?
The IUPAC name of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide (CID 134508340) is N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide.
What is the SMILES notation for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide?
The canonical SMILES for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide is ON/C(=N\[C@H]1CN2CCC1CC2)c1ccc(F)cc1F.
What is the InChIKey of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide?
The InChIKey is SLLQUTMIOBDDKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F2N3O/c15-10-1-2-11(12(16)7-10)14(18-20)17-13-8-19-5-3-9(13)4-6-19/h1-2,7,9,13,20H,3-6,8H2,(H,17,18)/t13-/m0/s1.
What are the key properties of N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide?
N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide has a molecular weight of 281.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,4-difluoro-N-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134508340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).