2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione

C20H13F3O2 — CID 118119510

IUPAC2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(C2=CC(=O)C(c3ccc(C(F)(F)F)cc3)=CC2=O)cc1
InChIInChI=1S/C20H13F3O2/c1-12-2-4-13(5-3-12)16-10-19(25)17(11-18(16)24)14-6-8-15(9-7-14)20(21,22)23/h2-11H,1H3
InChIKeyKCRCNZWGAKDRJT-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.63
Rot. Bonds2

About 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione

2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118119510) has the molecular formula C20H13F3O2 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID118119510
Molecular FormulaC20H13F3O2
Molecular Weight342.32 g/mol
Exact Mass342.09
IUPAC Name2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc(C2=CC(=O)C(c3ccc(C(F)(F)F)cc3)=CC2=O)cc1
InChIInChI=1S/C20H13F3O2/c1-12-2-4-13(5-3-12)16-10-19(25)17(11-18(16)24)14-6-8-15(9-7-14)20(21,22)23/h2-11H,1H3
InChIKeyKCRCNZWGAKDRJT-UHFFFAOYSA-N
XLogP4.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
1-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 25017943
2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione
CID 58518204
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-[dichloro(fluoro)methyl]-4-methylbenzene
CID 70232782
2-[4-oxo-3-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 118121459
3-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]-2H-furan-5-one
CID 162617833
5-methylidene-4-[4-(trifluoromethyl)phenyl]pyrrol-2-one
CID 24782363
2-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 162565704
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione (CID 118119510) is 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc(C2=CC(=O)C(c3ccc(C(F)(F)F)cc3)=CC2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KCRCNZWGAKDRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3O2/c1-12-2-4-13(5-3-12)16-10-19(25)17(11-18(16)24)14-6-8-15(9-7-14)20(21,22)23/h2-11H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 342.32 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118119510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).