4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline

C28H24F2N4 — CID 146301731

IUPAC4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N4/c1-19(31-33-27-15-11-25(29)12-16-27)21-3-7-23(8-4-21)24-9-5-22(6-10-24)20(2)32-34-28-17-13-26(30)14-18-28/h3-18,33-34H,1-2H3/b31-19+,32-20+
InChIKeyYMFBHEDACJJXCU-GKTLAHRSSA-N
MW454.52 g/mol
LogP7.30
Rot. Bonds7

About 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline

4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline (PubChem CID 146301731) has the molecular formula C28H24F2N4 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline.

Molecular Properties

Compound Name4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
PubChem CID146301731
Molecular FormulaC28H24F2N4
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
SMILESC/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C28H24F2N4/c1-19(31-33-27-15-11-25(29)12-16-27)21-3-7-23(8-4-21)24-9-5-22(6-10-24)20(2)32-34-28-17-13-26(30)14-18-28/h3-18,33-34H,1-2H3/b31-19+,32-20+
InChIKeyYMFBHEDACJJXCU-GKTLAHRSSA-N
XLogP7.30
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The IUPAC name of 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline (CID 146301731) is 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline.
What is the SMILES notation for 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The canonical SMILES for 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline is C/C(=N\Nc1ccc(F)cc1)c1ccc(-c2ccc(/C(C)=N/Nc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The InChIKey is YMFBHEDACJJXCU-GKTLAHRSSA-N. The full InChI is InChI=1S/C28H24F2N4/c1-19(31-33-27-15-11-25(29)12-16-27)21-3-7-23(8-4-21)24-9-5-22(6-10-24)20(2)32-34-28-17-13-26(30)14-18-28/h3-18,33-34H,1-2H3/b31-19+,32-20+.
What are the key properties of 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline has a molecular weight of 454.52 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(E)-1-[4-[4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline is sourced from PubChem (CID 146301731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).