5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile

C24H20F2N3+ — CID 89021733

IUPAC5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile
SMILESCC[n+]1c(/C=C/c2ccc(F)c(N)c2)cccc1/C=C/c1ccc(F)c(C#N)c1
InChIInChI=1S/C24H20F2N3/c1-2-29-20(10-6-17-8-12-22(25)19(14-17)16-27)4-3-5-21(29)11-7-18-9-13-23(26)24(28)15-18/h3-15H,2,28H2,1H3/q+1/b10-6+,11-7+
InChIKeyOXBKQNSZLHLLCF-JMQWPVDRSA-N
MW388.44 g/mol
LogP5.07
Rot. Bonds5

About 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile

5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile (PubChem CID 89021733) has the molecular formula C24H20F2N3+ and a molecular weight of 388.44 g/mol. Its IUPAC name is 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile
PubChem CID89021733
Molecular FormulaC24H20F2N3+
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Name5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile
SMILESCC[n+]1c(/C=C/c2ccc(F)c(N)c2)cccc1/C=C/c1ccc(F)c(C#N)c1
InChIInChI=1S/C24H20F2N3/c1-2-29-20(10-6-17-8-12-22(25)19(14-17)16-27)4-3-5-21(29)11-7-18-9-13-23(26)24(28)15-18/h3-15H,2,28H2,1H3/q+1/b10-6+,11-7+
InChIKeyOXBKQNSZLHLLCF-JMQWPVDRSA-N
XLogP5.07
TPSA53.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile (CID 89021733) is 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile is CC[n+]1c(/C=C/c2ccc(F)c(N)c2)cccc1/C=C/c1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile?
The InChIKey is OXBKQNSZLHLLCF-JMQWPVDRSA-N. The full InChI is InChI=1S/C24H20F2N3/c1-2-29-20(10-6-17-8-12-22(25)19(14-17)16-27)4-3-5-21(29)11-7-18-9-13-23(26)24(28)15-18/h3-15H,2,28H2,1H3/q+1/b10-6+,11-7+.
What are the key properties of 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile?
5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile has a molecular weight of 388.44 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[6-[(E)-2-(3-amino-4-fluorophenyl)ethenyl]-1-ethylpyridin-1-ium-2-yl]ethenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 89021733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).