2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C16H7F3N2O — CID 118121459

IUPAC2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(=O)C(c2ccc(C(F)(F)F)cc2)=C1
InChIInChI=1S/C16H7F3N2O/c17-16(18,19)13-4-1-10(2-5-13)14-7-11(3-6-15(14)22)12(8-20)9-21/h1-7H
InChIKeyVZKJHEQHUNJBSH-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.57
Rot. Bonds1

About 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 118121459) has the molecular formula C16H7F3N2O and a molecular weight of 300.24 g/mol. Its IUPAC name is 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID118121459
Molecular FormulaC16H7F3N2O
Molecular Weight300.24 g/mol
Exact Mass300.05
IUPAC Name2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C=CC(=O)C(c2ccc(C(F)(F)F)cc2)=C1
InChIInChI=1S/C16H7F3N2O/c17-16(18,19)13-4-1-10(2-5-13)14-7-11(3-6-15(14)22)12(8-20)9-21/h1-7H
InChIKeyVZKJHEQHUNJBSH-UHFFFAOYSA-N
XLogP3.57
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 118121459) is 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=C1C=CC(=O)C(c2ccc(C(F)(F)F)cc2)=C1.
What is the InChIKey of 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is VZKJHEQHUNJBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N2O/c17-16(18,19)13-4-1-10(2-5-13)14-7-11(3-6-15(14)22)12(8-20)9-21/h1-7H.
What are the key properties of 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 300.24 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 118121459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).