3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C16H8Cl2F3N — CID 2795836

IUPAC3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8Cl2F3N/c17-14-5-4-11(15(18)8-14)6-12(9-22)10-2-1-3-13(7-10)16(19,20)21/h1-8H
InChIKeyDWEZSONLCJQOTM-UHFFFAOYSA-N
MW342.15 g/mol
LogP6.08
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2795836) has the molecular formula C16H8Cl2F3N and a molecular weight of 342.15 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2795836
Molecular FormulaC16H8Cl2F3N
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H8Cl2F3N/c17-14-5-4-11(15(18)8-14)6-12(9-22)10-2-1-3-13(7-10)16(19,20)21/h1-8H
InChIKeyDWEZSONLCJQOTM-UHFFFAOYSA-N
XLogP6.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.15
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2795836) is 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is DWEZSONLCJQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F3N/c17-14-5-4-11(15(18)8-14)6-12(9-22)10-2-1-3-13(7-10)16(19,20)21/h1-8H.
What are the key properties of 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 342.15 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2795836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).