5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

C18H13FN4 — CID 164677195

IUPAC5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2)C2CCC=C12
InChIInChI=1S/C18H13FN4/c19-12-6-4-11(5-7-12)16-14-3-1-2-13(14)15(8-20)17(23)18(16,9-21)10-22/h2,4-7,14,16H,1,3,23H2
InChIKeyJNQLHLFWEHBNJK-UHFFFAOYSA-N
MW304.33 g/mol
LogP3.03
Rot. Bonds1

About 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile

5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (PubChem CID 164677195) has the molecular formula C18H13FN4 and a molecular weight of 304.33 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
PubChem CID164677195
Molecular FormulaC18H13FN4
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2)C2CCC=C12
InChIInChI=1S/C18H13FN4/c19-12-6-4-11(5-7-12)16-14-3-1-2-13(14)15(8-20)17(23)18(16,9-21)10-22/h2,4-7,14,16H,1,3,23H2
InChIKeyJNQLHLFWEHBNJK-UHFFFAOYSA-N
XLogP3.03
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile (CID 164677195) is 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2)C2CCC=C12.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
The InChIKey is JNQLHLFWEHBNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4/c19-12-6-4-11(5-7-12)16-14-3-1-2-13(14)15(8-20)17(23)18(16,9-21)10-22/h2,4-7,14,16H,1,3,23H2.
What are the key properties of 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile?
5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile has a molecular weight of 304.33 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-1,2,7,7a-tetrahydroindene-4,6,6-tricarbonitrile is sourced from PubChem (CID 164677195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).