3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile

C13H8FN3 — CID 140837743

IUPAC3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccnc(F)c1)c1ccncc1
InChIInChI=1S/C13H8FN3/c14-13-8-10(1-6-17-13)7-12(9-15)11-2-4-16-5-3-11/h1-8H
InChIKeyMNMOGAXFPBEFIS-UHFFFAOYSA-N
MW225.23 g/mol
LogP2.68
Rot. Bonds2

About 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile

3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 140837743) has the molecular formula C13H8FN3 and a molecular weight of 225.23 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID140837743
Molecular FormulaC13H8FN3
Molecular Weight225.23 g/mol
Exact Mass225.07
IUPAC Name3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESN#CC(=Cc1ccnc(F)c1)c1ccncc1
InChIInChI=1S/C13H8FN3/c14-13-8-10(1-6-17-13)7-12(9-15)11-2-4-16-5-3-11/h1-8H
InChIKeyMNMOGAXFPBEFIS-UHFFFAOYSA-N
XLogP2.68
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile (CID 140837743) is 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile is N#CC(=Cc1ccnc(F)c1)c1ccncc1.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is MNMOGAXFPBEFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3/c14-13-8-10(1-6-17-13)7-12(9-15)11-2-4-16-5-3-11/h1-8H.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile?
3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 225.23 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 140837743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).