3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

C9H7F3O2 — CID 129291540

IUPAC3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(F)(F)F)=C(C)C1=O
InChIInChI=1S/C9H7F3O2/c1-4-3-6(13)7(9(10,11)12)5(2)8(4)14/h3H,1-2H3
InChIKeyFBSICXRHJHSLCR-UHFFFAOYSA-N
MW204.15 g/mol
LogP1.96
Rot. Bonds

About 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129291540) has the molecular formula C9H7F3O2 and a molecular weight of 204.15 g/mol. Its IUPAC name is 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129291540
Molecular FormulaC9H7F3O2
Molecular Weight204.15 g/mol
Exact Mass204.04
IUPAC Name3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(F)(F)F)=C(C)C1=O
InChIInChI=1S/C9H7F3O2/c1-4-3-6(13)7(9(10,11)12)5(2)8(4)14/h3H,1-2H3
InChIKeyFBSICXRHJHSLCR-UHFFFAOYSA-N
XLogP1.96
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 51.96
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

2,5-Dimethyl-4-benzoquinone
CID 8718
2,5-Cyclohexadiene-1,4-dione, 2,3,5-trimethyl-
CID 70291
2,6-Dimethyl-1,4-benzoquinone
CID 68241
Ethanone, 1-(3,3,6,6-tetrafluoro-1,4-cyclohexadien-1-yl)-
CID 11264020
1,1,1,7,7,7-Hexafluoro-5-methyl-4-hepten-3-one
CID 53395688
2-Methyl-5-(3-methylbut-2-enyl)1,4-benzoquinone
CID 101935235
2,5-Bis(trifluoromethyl)-1,4-benzoquinone
CID 10681713
2-(Trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
CID 13501623
2,5-Bis(fluoromethyl)benzo-1,4-quinone
CID 639184
Fwgzaeoaficsqv-uhfffaoysa-
CID 10583819
(Trifluoromethyl)cyclohexadienone
CID 23345918
2,5-Diethylcyclohexa-2,5-diene-1,4-dione
CID 297370

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (CID 129291540) is 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C(F)(F)F)=C(C)C1=O.
What is the InChIKey of 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FBSICXRHJHSLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2/c1-4-3-6(13)7(9(10,11)12)5(2)8(4)14/h3H,1-2H3.
What are the key properties of 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 204.15 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).