4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide

C14H18FN3 — CID 54980771

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC3CCC2C3)c(F)c1
InChIInChI=1S/C14H18FN3/c15-13-6-10(14(16)17)2-3-11(13)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12H,1,4-5,7-8H2,(H3,16,17)
InChIKeyHHQLLNWVKDWQDG-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.09
Rot. Bonds3

About 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide

4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide (PubChem CID 54980771) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide
PubChem CID54980771
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC3CCC2C3)c(F)c1
InChIInChI=1S/C14H18FN3/c15-13-6-10(14(16)17)2-3-11(13)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12H,1,4-5,7-8H2,(H3,16,17)
InChIKeyHHQLLNWVKDWQDG-UHFFFAOYSA-N
XLogP2.09
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide (CID 54980771) is 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CC3CCC2C3)c(F)c1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide?
The InChIKey is HHQLLNWVKDWQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c15-13-6-10(14(16)17)2-3-11(13)8-18-7-9-1-4-12(18)5-9/h2-3,6,9,12H,1,4-5,7-8H2,(H3,16,17).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide?
4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide has a molecular weight of 247.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 54980771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).