5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile

C22H18Cl2F3N3 — CID 134222230

IUPAC5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile
SMILESC=CN(N=C(C)C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C22H18Cl2F3N3/c1-4-30(29-14(2)3)21-8-6-15(9-17(21)13-28)5-7-20(22(25,26)27)16-10-18(23)12-19(24)11-16/h4-12,20H,1H2,2-3H3/b7-5+
InChIKeyRANCOSRTXVLEKH-FNORWQNLSA-N
MW452.31 g/mol
LogP7.57
Rot. Bonds6

About 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile

5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile (PubChem CID 134222230) has the molecular formula C22H18Cl2F3N3 and a molecular weight of 452.31 g/mol. Its IUPAC name is 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile.

Molecular Properties

Compound Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile
PubChem CID134222230
Molecular FormulaC22H18Cl2F3N3
Molecular Weight452.31 g/mol
Exact Mass451.08
IUPAC Name5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile
SMILESC=CN(N=C(C)C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N
InChIInChI=1S/C22H18Cl2F3N3/c1-4-30(29-14(2)3)21-8-6-15(9-17(21)13-28)5-7-20(22(25,26)27)16-10-18(23)12-19(24)11-16/h4-12,20H,1H2,2-3H3/b7-5+
InChIKeyRANCOSRTXVLEKH-FNORWQNLSA-N
XLogP7.57
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile?
The IUPAC name of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile (CID 134222230) is 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile.
What is the SMILES notation for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile?
The canonical SMILES for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile is C=CN(N=C(C)C)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C#N.
What is the InChIKey of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile?
The InChIKey is RANCOSRTXVLEKH-FNORWQNLSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3/c1-4-30(29-14(2)3)21-8-6-15(9-17(21)13-28)5-7-20(22(25,26)27)16-10-18(23)12-19(24)11-16/h4-12,20H,1H2,2-3H3/b7-5+.
What are the key properties of 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile?
5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile has a molecular weight of 452.31 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-[ethenyl-(propan-2-ylideneamino)amino]benzonitrile is sourced from PubChem (CID 134222230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).