1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

C11H11F3O4 — CID 54367476

IUPAC1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C)(C(=O)O)C(C(F)(F)F)=C1
InChIInChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQTQYVVPLFXEFW-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.23
Rot. Bonds2

About 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid

1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 54367476) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID54367476
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Name1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C)(C(=O)O)C(C(F)(F)F)=C1
InChIInChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUQTQYVVPLFXEFW-UHFFFAOYSA-N
XLogP2.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 54367476) is 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is CC1(C(=O)O)C=CC(C)(C(=O)O)C(C(F)(F)F)=C1.
What is the InChIKey of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is UQTQYVVPLFXEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-9(7(15)16)3-4-10(2,8(17)18)6(5-9)11(12,13)14/h3-5H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid?
1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 264.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 54367476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).