2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

C21H19F3O2 — CID 23469922

IUPAC2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESCc1ccc(C2C(=O)CCC(c3ccc(C(F)(F)F)cc3)C2=O)c(C)c1
InChIInChI=1S/C21H19F3O2/c1-12-3-8-16(13(2)11-12)19-18(25)10-9-17(20(19)26)14-4-6-15(7-5-14)21(22,23)24/h3-8,11,17,19H,9-10H2,1-2H3
InChIKeyCONMZEQRPYVQIA-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.12
Rot. Bonds2

About 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (PubChem CID 23469922) has the molecular formula C21H19F3O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
PubChem CID23469922
Molecular FormulaC21H19F3O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESCc1ccc(C2C(=O)CCC(c3ccc(C(F)(F)F)cc3)C2=O)c(C)c1
InChIInChI=1S/C21H19F3O2/c1-12-3-8-16(13(2)11-12)19-18(25)10-9-17(20(19)26)14-4-6-15(7-5-14)21(22,23)24/h3-8,11,17,19H,9-10H2,1-2H3
InChIKeyCONMZEQRPYVQIA-UHFFFAOYSA-N
XLogP5.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (CID 23469922) is 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is Cc1ccc(C2C(=O)CCC(c3ccc(C(F)(F)F)cc3)C2=O)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The InChIKey is CONMZEQRPYVQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3O2/c1-12-3-8-16(13(2)11-12)19-18(25)10-9-17(20(19)26)14-4-6-15(7-5-14)21(22,23)24/h3-8,11,17,19H,9-10H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione has a molecular weight of 360.38 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-4-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 23469922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).