3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile

C16H8Cl2F3NO — CID 5102298

IUPAC3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile
SMILESN#CC(=C(Oc1ccc(Cl)cc1Cl)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H8Cl2F3NO/c17-11-6-7-14(13(18)8-11)23-15(16(19,20)21)12(9-22)10-4-2-1-3-5-10/h1-8H
InChIKeyZOOLZPGXPZVKAB-UHFFFAOYSA-N
MW358.15 g/mol
LogP5.87
Rot. Bonds3

About 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile

3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile (PubChem CID 5102298) has the molecular formula C16H8Cl2F3NO and a molecular weight of 358.15 g/mol. Its IUPAC name is 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile
PubChem CID5102298
Molecular FormulaC16H8Cl2F3NO
Molecular Weight358.15 g/mol
Exact Mass356.99
IUPAC Name3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile
SMILESN#CC(=C(Oc1ccc(Cl)cc1Cl)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H8Cl2F3NO/c17-11-6-7-14(13(18)8-11)23-15(16(19,20)21)12(9-22)10-4-2-1-3-5-10/h1-8H
InChIKeyZOOLZPGXPZVKAB-UHFFFAOYSA-N
XLogP5.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.15
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile?
The IUPAC name of 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile (CID 5102298) is 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile?
The canonical SMILES for 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile is N#CC(=C(Oc1ccc(Cl)cc1Cl)C(F)(F)F)c1ccccc1.
What is the InChIKey of 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile?
The InChIKey is ZOOLZPGXPZVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F3NO/c17-11-6-7-14(13(18)8-11)23-15(16(19,20)21)12(9-22)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile?
3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile has a molecular weight of 358.15 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenoxy)-4,4,4-trifluoro-2-phenylbut-2-enenitrile is sourced from PubChem (CID 5102298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).