3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile

C9H9FIN3 — CID 141207179

IUPAC3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile
SMILESN#CCCNCc1cnc(F)cc1I
InChIInChI=1S/C9H9FIN3/c10-9-4-8(11)7(6-14-9)5-13-3-1-2-12/h4,6,13H,1,3,5H2
InChIKeyMSOKBQLFPVNFPS-UHFFFAOYSA-N
MW305.09 g/mol
LogP1.83
Rot. Bonds4

About 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile

3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile (PubChem CID 141207179) has the molecular formula C9H9FIN3 and a molecular weight of 305.09 g/mol. Its IUPAC name is 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile
PubChem CID141207179
Molecular FormulaC9H9FIN3
Molecular Weight305.09 g/mol
Exact Mass304.98
IUPAC Name3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile
SMILESN#CCCNCc1cnc(F)cc1I
InChIInChI=1S/C9H9FIN3/c10-9-4-8(11)7(6-14-9)5-13-3-1-2-12/h4,6,13H,1,3,5H2
InChIKeyMSOKBQLFPVNFPS-UHFFFAOYSA-N
XLogP1.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile?
The IUPAC name of 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile (CID 141207179) is 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile?
The canonical SMILES for 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile is N#CCCNCc1cnc(F)cc1I.
What is the InChIKey of 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile?
The InChIKey is MSOKBQLFPVNFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FIN3/c10-9-4-8(11)7(6-14-9)5-13-3-1-2-12/h4,6,13H,1,3,5H2.
What are the key properties of 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile?
3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile has a molecular weight of 305.09 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-4-iodo-3-pyridinyl)methylamino]propanenitrile is sourced from PubChem (CID 141207179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).