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

C8H5F3O2 — CID 10583819

IUPAC2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(F)(F)F)=CC1=O
InChIInChI=1S/C8H5F3O2/c1-4-2-7(13)5(3-6(4)12)8(9,10)11/h2-3H,1H3
InChIKeyFWGZAEOAFICSQV-UHFFFAOYSA-N
MW190.12 g/mol
LogP1.57
Rot. Bonds

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

2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10583819) has the molecular formula C8H5F3O2 and a molecular weight of 190.12 g/mol. Its IUPAC name is 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10583819
Molecular FormulaC8H5F3O2
Molecular Weight190.12 g/mol
Exact Mass190.02
IUPAC Name2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(C(F)(F)F)=CC1=O
InChIInChI=1S/C8H5F3O2/c1-4-2-7(13)5(3-6(4)12)8(9,10)11/h2-3H,1H3
InChIKeyFWGZAEOAFICSQV-UHFFFAOYSA-N
XLogP1.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.12
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (CID 10583819) is 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(C(F)(F)F)=CC1=O.
What is the InChIKey of 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FWGZAEOAFICSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O2/c1-4-2-7(13)5(3-6(4)12)8(9,10)11/h2-3H,1H3.
What are the key properties of 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 190.12 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10583819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).