4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile

C23H16F2N4 — CID 75203728

IUPAC4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H16F2N4/c1-15-11-17(3-2-10-26)12-21(25)23(15)29-19-8-9-20(24)22(13-19)28-18-6-4-16(14-27)5-7-18/h2-9,11-13,28-29H,1H3/b3-2+
InChIKeyJZNDPYSMXGPBCR-NSCUHMNNSA-N
MW386.41 g/mol
LogP6.17
Rot. Bonds5

About 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile

4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile (PubChem CID 75203728) has the molecular formula C23H16F2N4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile
PubChem CID75203728
Molecular FormulaC23H16F2N4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Name4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile
SMILESCc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C23H16F2N4/c1-15-11-17(3-2-10-26)12-21(25)23(15)29-19-8-9-20(24)22(13-19)28-18-6-4-16(14-27)5-7-18/h2-9,11-13,28-29H,1H3/b3-2+
InChIKeyJZNDPYSMXGPBCR-NSCUHMNNSA-N
XLogP6.17
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile?
The IUPAC name of 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile (CID 75203728) is 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile.
What is the SMILES notation for 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile?
The canonical SMILES for 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile is Cc1cc(/C=C/C#N)cc(F)c1Nc1ccc(F)c(Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile?
The InChIKey is JZNDPYSMXGPBCR-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H16F2N4/c1-15-11-17(3-2-10-26)12-21(25)23(15)29-19-8-9-20(24)22(13-19)28-18-6-4-16(14-27)5-7-18/h2-9,11-13,28-29H,1H3/b3-2+.
What are the key properties of 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile?
4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile has a molecular weight of 386.41 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(E)-2-cyanoethenyl]-2-fluoro-6-methylanilino]-2-fluoroanilino]benzonitrile is sourced from PubChem (CID 75203728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).