(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile

C11H10FN3 — CID 89244422

IUPAC(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile
SMILESC/C=C(F)\C=C(/C=C/C#N)c1cnc[nH]1
InChIInChI=1S/C11H10FN3/c1-2-10(12)6-9(4-3-5-13)11-7-14-8-15-11/h2-4,6-8H,1H3,(H,14,15)/b4-3+,9-6+,10-2+
InChIKeyKAJOZRAMOQLVEQ-HYEJGNGFSA-N
MW203.22 g/mol
LogP2.75
Rot. Bonds3

About (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile

(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile (PubChem CID 89244422) has the molecular formula C11H10FN3 and a molecular weight of 203.22 g/mol. Its IUPAC name is (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile
PubChem CID89244422
Molecular FormulaC11H10FN3
Molecular Weight203.22 g/mol
Exact Mass203.09
IUPAC Name(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile
SMILESC/C=C(F)\C=C(/C=C/C#N)c1cnc[nH]1
InChIInChI=1S/C11H10FN3/c1-2-10(12)6-9(4-3-5-13)11-7-14-8-15-11/h2-4,6-8H,1H3,(H,14,15)/b4-3+,9-6+,10-2+
InChIKeyKAJOZRAMOQLVEQ-HYEJGNGFSA-N
XLogP2.75
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile?
The IUPAC name of (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile (CID 89244422) is (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile?
The canonical SMILES for (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile is C/C=C(F)\C=C(/C=C/C#N)c1cnc[nH]1.
What is the InChIKey of (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile?
The InChIKey is KAJOZRAMOQLVEQ-HYEJGNGFSA-N. The full InChI is InChI=1S/C11H10FN3/c1-2-10(12)6-9(4-3-5-13)11-7-14-8-15-11/h2-4,6-8H,1H3,(H,14,15)/b4-3+,9-6+,10-2+.
What are the key properties of (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile?
(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile has a molecular weight of 203.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile is sourced from PubChem (CID 89244422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).