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

C14H18FN3O2 — CID 76952467

IUPAC3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2C3CCC2CC(O)C3)c(F)c1
InChIInChI=1S/C14H18FN3O2/c15-12-5-8(14(16)17-20)1-4-13(12)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17)
InChIKeyAORCQEMJIZPVBU-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.41
Rot. Bonds2

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

3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (PubChem CID 76952467) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
PubChem CID76952467
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(N2C3CCC2CC(O)C3)c(F)c1
InChIInChI=1S/C14H18FN3O2/c15-12-5-8(14(16)17-20)1-4-13(12)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17)
InChIKeyAORCQEMJIZPVBU-UHFFFAOYSA-N
XLogP1.41
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide (CID 76952467) is 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is NC(=NO)c1ccc(N2C3CCC2CC(O)C3)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
The InChIKey is AORCQEMJIZPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c15-12-5-8(14(16)17-20)1-4-13(12)18-9-2-3-10(18)7-11(19)6-9/h1,4-5,9-11,19-20H,2-3,6-7H2,(H2,16,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide has a molecular weight of 279.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)benzenecarboximidamide is sourced from PubChem (CID 76952467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).