1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine

C9H11FN4 — CID 129311115

IUPAC1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine
SMILES[H]/N=C(\[C@@H]1CCN1)n1cc(F)cc/c1=N\[H]
InChIInChI=1S/C9H11FN4/c10-6-1-2-8(11)14(5-6)9(12)7-3-4-13-7/h1-2,5,7,11-13H,3-4H2/b11-8+,12-9+/t7-/m0/s1
InChIKeyXFLIIDRNVLJTSS-COLMJDKWSA-N
MW194.21 g/mol
LogP0.29
Rot. Bonds1

About 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine

1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine (PubChem CID 129311115) has the molecular formula C9H11FN4 and a molecular weight of 194.21 g/mol. Its IUPAC name is 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine.

Molecular Properties

Compound Name1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine
PubChem CID129311115
Molecular FormulaC9H11FN4
Molecular Weight194.21 g/mol
Exact Mass194.10
IUPAC Name1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine
SMILES[H]/N=C(\[C@@H]1CCN1)n1cc(F)cc/c1=N\[H]
InChIInChI=1S/C9H11FN4/c10-6-1-2-8(11)14(5-6)9(12)7-3-4-13-7/h1-2,5,7,11-13H,3-4H2/b11-8+,12-9+/t7-/m0/s1
InChIKeyXFLIIDRNVLJTSS-COLMJDKWSA-N
XLogP0.29
TPSA64.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 50.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine?
The IUPAC name of 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine (CID 129311115) is 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine.
What is the SMILES notation for 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine?
The canonical SMILES for 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine is [H]/N=C(\[C@@H]1CCN1)n1cc(F)cc/c1=N\[H].
What is the InChIKey of 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine?
The InChIKey is XFLIIDRNVLJTSS-COLMJDKWSA-N. The full InChI is InChI=1S/C9H11FN4/c10-6-1-2-8(11)14(5-6)9(12)7-3-4-13-7/h1-2,5,7,11-13H,3-4H2/b11-8+,12-9+/t7-/m0/s1.
What are the key properties of 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine?
1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine has a molecular weight of 194.21 g/mol, XLogP of 0.29, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-azetidine-2-carboximidoyl]-5-fluoropyridin-2-imine is sourced from PubChem (CID 129311115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).