4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile

C15H9F3N2O2 — CID 147025382

IUPAC4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile
SMILESN#CC1C(=O)CC(=O)C(C#N)C1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)14(9-4-2-1-3-5-9)10(7-19)12(21)6-13(22)11(14)8-20/h1-5,10-11H,6H2
InChIKeyAWNRNSPQISCWIT-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.31
Rot. Bonds1

About 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile

4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile (PubChem CID 147025382) has the molecular formula C15H9F3N2O2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile
PubChem CID147025382
Molecular FormulaC15H9F3N2O2
Molecular Weight306.24 g/mol
Exact Mass306.06
IUPAC Name4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile
SMILESN#CC1C(=O)CC(=O)C(C#N)C1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H9F3N2O2/c16-15(17,18)14(9-4-2-1-3-5-9)10(7-19)12(21)6-13(22)11(14)8-20/h1-5,10-11H,6H2
InChIKeyAWNRNSPQISCWIT-UHFFFAOYSA-N
XLogP2.31
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-4-oxocyclohexanecarbonitrile
CID 91805
4-Oxo-1-phenylcyclohexanenitrile
CID 91282
5-[2-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione
CID 608025
alpha-(2,2,2-Trifluoroacetyl)benzeneacetonitrile
CID 2776431
5-(3-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione
CID 2740317
1-(2-Fluorophenyl)-4-oxocyclohexane-1-carbonitrile
CID 21834552
5,5,5-Trifluoro-4-oxo-3-phenylpentanenitrile
CID 18525657
[alpha-(3-Trifluoromethylbenylcarbonyl)Benzyl]Acetonitrile
CID 15672493
Benzenebutanenitrile, beta-oxo-alpha-(3-(trifluoromethyl)phenyl)-
CID 106559
5-Fluoro-4,4-bis(fluoromethyl)-3-oxo-2-phenylpentanenitrile
CID 91417540
2-[(E)-4,4-difluoro-2-methyl-1-phenylbut-2-enyl]-5,5-dimethylcyclohexane-1,3-dione
CID 176437759
2-[(E)-4,4-difluoro-3-methyl-1-phenylbut-2-enyl]-5,5-dimethylcyclohexane-1,3-dione
CID 176437761

Frequently Asked Questions

What is the IUPAC name of 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile?
The IUPAC name of 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile (CID 147025382) is 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile.
What is the SMILES notation for 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile?
The canonical SMILES for 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile is N#CC1C(=O)CC(=O)C(C#N)C1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile?
The InChIKey is AWNRNSPQISCWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2/c16-15(17,18)14(9-4-2-1-3-5-9)10(7-19)12(21)6-13(22)11(14)8-20/h1-5,10-11H,6H2.
What are the key properties of 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile?
4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile has a molecular weight of 306.24 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxo-2-phenyl-2-(trifluoromethyl)cyclohexane-1,3-dicarbonitrile is sourced from PubChem (CID 147025382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).